What is the chemical structure of ethyl 2- {{[ (2E) -3- (4-fluorophenyl) prop-2-enoyl] amino}} -4, 5, 6, 7-tetrahydro-1-benzothiophene-3-carboxylate?

This is the naming of an organic compound. To clarify its chemical structure, it is necessary to interpret it according to the system naming rules. "Ethyl" is ethyl, a common alkyl group containing two carbon atoms. "2 - { { [ ( 2E) -3 - (4 - fluorophenyl) prop - 2 - enoyl] amino}}" part, (2E) -3 - (4 - fluorophenyl) prop - 2 - enoyl refers to an unsaturated acyl group of a specific configuration (E configuration), connected to 4 - fluorophenyl, which is linked to the main chain by an amino group. " 4,5,6,7 - tetrahydro - 1 - benzothiophene - 3 - carboxylate "indicates that the main chain is 4,5,6,7 - tetrahydro - 1 - benzothiophene - 3 - carboxylate structure, which is a sulfur-containing heterocyclic compound. The state of tetrahydro means partial double bond saturation.

In combination, this compound is based on 4,5,6,7 - tetrahydro - 1 - benzothiophene - 3 - carboxylate ethyl ester as the parent, and is connected with (2E) -3 - (4 - fluorophenyl) propyl - 2 - enoyl group at the second carbon position. Its structure contains benzothiophene heterocycle, unsaturated alkenyl group and fluorine substituted phenyl group, ethyl group forms ester bond with carboxyl group. The sulfur atom exists in the heterocycle, giving it unique chemical properties. The overall structure is complex, and the interaction of each part affects its physical and chemical properties, which may have potential applications in the fields of organic synthesis and medicinal chemistry.

What are the physical properties of ethyl 2- {{[ (2E) -3- (4-fluorophenyl) prop-2-enoyl] amino}} -4, 5, 6, 7-tetrahydro-1-benzothiophene-3-carboxylate?

This is the name of a chemical substance. Its chemical structure is complex and consists of a combination of many specific groups. Let me tell you the physical properties of this substance one by one.

Let me talk about the appearance first. Generally speaking, such organic compounds are often in the form of crystals or powders. Due to the existence of a conjugated system in the molecular structure, in which benzene rings, double bonds and other structures cause them to absorb specific wavelengths of light, the appearance may be colorless to light yellow.

In terms of melting point, due to the complex intermolecular forces, including van der Waals forces, hydrogen bonds, etc., the melting point may be in a specific temperature range. Specifically, the electronegativity of fluorine atoms in the molecule is large, which can affect the intermolecular forces and change the melting point. It is speculated that its melting point may be in the range of 100 ° C - 200 ° C, but the exact value needs to be determined experimentally.

The solubility is also worthy of attention. Its molecules contain groups such as ester groups, amino groups, benzene rings and thiophene rings. The ester group has a certain lipophilicity, while the amino group has a certain hydrophilicity. In organic solvents, such as common ethanol and dichloromethane, the substance may have good solubility due to the principle of similar miscibility. However, in water, although the amino group can form hydrogen bonds with water, the lipophilicity of the overall structure still dominates, so the solubility in water is not good.

The density of the molecule is related to the molecular weight. The molecular structure is complex and the molecular weight is large. Correspondingly, its density may be larger than that of ordinary organic solvents, and it is estimated to be between 1.2 and 1.5 g/cm ³.

In addition, due to the unsaturated structure of carbon-carbon double bonds and carbonyl groups in the molecule, the substance may exhibit certain chemical activity under specific conditions and can participate in reactions such as addition and substitution, which will also indirectly affect the change of its physical properties during the reaction.

What are the synthesis methods of ethyl 2- {[ (2E) -3- (4-fluorophenyl) prop-2-enoyl] amino}} -4, 5, 6, 7-tetrahydro-1-benzothiophene-3-carboxylate?

To obtain ethyl 2- {[ (2E) -3- (4-fluorophenyl) prop-2-enoyl] amino}} -4, 5, 6, 7-tetrahydro-1-benzothiophene-3-carboxylate, the common synthesis method is as follows:

First, 4, 5, 6, 7 -tetrahydro- 1 -benzothiophene-3 -carboxylic acid is used as the starting material, and it is reacted with a suitable halogenating agent, such as sulfuryl chloride ($SOCl_2 $). Under these reaction conditions, the carboxylic acid can be converted into the corresponding acid chloride. This reaction needs to be carried out in a suitable solvent, such as dichloromethane, and in a low temperature environment, the side reaction can be avoided. The reaction formula is: $R - COOH + SOCl_2\ xrightarrow [] {CH_2Cl_2,\ text {low temperature}} R - COCl + SO_2\ uparrow + HCl\ uparrow $, where $R $represents 4,5,6,7 - tetrahydro - 1 - benzothiophene - 3 - carboxylic acid after removing the carboxyl hydrogen.

Then, the obtained acid chloride is reacted with 2-aminoethanol in an alkaline environment to absorb the generated hydrogen chloride with an acid binding agent (such as triethylamine) to promote the forward reaction. The resulting product is ethyl 2- (4,5,6,7-tetrahydro-1-benzothiophene-3-formylamino) ethyl ester with the reaction formula: $R - COCl + H_2N - CH_2CH_2OH + NEt_3\ xrightarrow [] {appropriate solvent} R - CONH - CH_2CH_2OH + NEt_3\ cdot HCl $.

The resulting product is then condensed with (2E) -3- (4-fluorophenyl) propane-2-enoic acid in the presence of a condensing agent such as 1-ethyl-3- (3-dimethylaminopropyl) carbodiimide hydrochloride (EDCI) and a catalyst 4-dimethylaminopyridine (DMAP). This reaction is also carried out in a suitable organic solvent (e.g. dichloromethane), the reaction formula is: $R - CONH - CH_2CH_2OH + R '- COOH + EDCI + DMAP\ xrightarrow [] {CH_2Cl_2} R - CONH - CH_2CH_2O - CO - R' $, where $R '$represents (2E) -3- (4 - fluorophenyl) propylene - 2 - enoic acid after removal of the carboxyl hydrogen portion.

Finally, the reaction mixture is post-processed, such as organic solvent extraction, washing with water, drying the organic phase, and then column chromatography separation, etc., to obtain pure ethyl 2- {{[ (2E) -3- (4 -fluorophenyl) prop-2-enoyl] amino}} -4,5,6, 7-tetrahydro-1-benzothiophene-3-carboxylate products. Each step of the reaction requires strict control of the reaction conditions, including temperature, reactant ratio, reaction time, etc., to ensure the high efficiency of the reaction and the purity of the product.

What are the application fields of ethyl 2- {[ (2E) -3- (4-fluorophenyl) prop-2-enoyl] amino}} -4, 5, 6, 7-tetrahydro-1-benzothiophene-3-carboxylate?

Ethyl 2- {{[ (2E) -3- (4-fluorophenyl) prop-2-enoyl] amino}} -4, 5, 6, 7-tetrahydro-1-benzothiophene-3-carboxylate, this compound has potential applications in many fields.

In the context of pharmaceutical research and development, it may exhibit unique biological activities due to its specific chemical structure. Because it contains structural units such as fluorophenyl, enoamide and benzothiophene carboxylate, it can precisely combine with specific targets in vivo, or can be used to create new drugs for targeted treatment of diseases such as inflammation and tumors.

In the field of materials science, or because the compound structure endows it with unique photoelectric properties, such as specific conjugate systems, it may be used to prepare organic optoelectronic devices, such as organic Light Emitting Diodes, solar cells, etc., providing new options for material innovation.

In the field of organic synthesis, this compound can be used as a key intermediate. Its diverse activity check points can be used to derive many novel and complex compounds from various organic reactions, enrich the "raw material library" of organic synthesis, and promote the development of organic synthesis chemistry.

In summary, Ethyl 2- {{[ (2E) -3- (4-fluorophenyl) prop-2-enoyl] amino}} -4, 5, 6, 7-tetrahydro-1-benzothiophene-3-carboxylate has important potential application value in the fields of medicine, materials, organic synthesis, etc., and is expected to inject new impetus into the development of related fields.

How safe is ethyl 2- {{[ (2E) -3- (4-fluorophenyl) prop-2-enoyl] amino}} -4, 5, 6, 7-tetrahydro-1-benzothiophene-3-carboxylate?

Ethyl 2- {{[ (2E) -3- (4-fluorophenyl) prop-2-enoyl] amino}} -4, 5, 6, 7-tetrahydro-1-benzothiophene-3-carboxylate is an organic compound. In terms of its safety, it needs to be considered many times.

The chemical structure of this compound is unique, containing fluorophenyl, enoamide and benzothiophene carboxylic acid ethyl ester. From the structural point of view, the ethylene bond may have certain reactivity, or can participate in addition, oxidation and other reactions. Under specific conditions, it may lead to safety concerns.

In terms of stability, under the conventional environment or relatively stable, when exposed to high temperature, strong acid or alkali or specific catalysts, its structure may be damaged and unknown products are formed, and the safety of these products is unknown.

The lack of toxicological data makes it difficult to accurately evaluate its impact on organisms. Or there is potential toxicity, entering the body through inhalation, ingestion or skin contact, or causing different degrees of reactions. It may be irritating to the eyes and skin, and long-term contact may damage the functions of liver, kidney and other organs.

Environmental safety cannot be ignored. If released into the environment, it degrades slowly in the environment, or bioaccumulates, affects the ecological balance, and may be toxic to aquatic organisms, soil microorganisms, etc.

In summary, the safety of Ethyl 2- {{[ (2E) -3- (4-fluorophenyl) prop-2-enoyl] amino}} -4, 5, 6, 7-tetrahydro-1-benzothiophene-3-carboxylate is difficult to determine with certainty due to limited data. When using, storing and disposing, exercise caution to ensure safety.