Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((4-chlorobenzoyl)amino)-5-methyl-,ethyl ester

Base Information

• Chemical Name: Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((4-chlorobenzoyl)amino)-5-methyl-,ethyl ester
• CAS No.: 76981-83-4
• Molecular Formula: C₁₉H₂₀ClNO₃S
• Molecular Weight: 377.892
• DSSTox Substance ID: DTXSID90998265

Synonyms:BRN 5616506;76981-83-4;Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((4-chlorobenzoyl)amino)-5-methyl-,ethyl ester;DTXSID90998265;LS-41163;Ethyl 2-(4-chlorobenzamido)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Chemical Property of Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((4-chlorobenzoyl)amino)-5-methyl-,ethyl ester

Chemical Property:

• Vapor Pressure: 2.69E-09mmHg at 25°C
• Boiling Point: 477.9°Cat760mmHg
• Flash Point: 242.8°C
• Density: 1.298g/cm³
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 377.0852424
• Heavy Atom Count: 25
• Complexity: 495

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(SC2=C1CC(CC2)C)NC(=O)C3=CC=C(C=C3)Cl

Technology Process of Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((4-chlorobenzoyl)amino)-5-methyl-,ethyl ester

There total 3 articles about Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((4-chlorobenzoyl)amino)-5-methyl-,ethyl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 66.0%

2-Amino-3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydrobenzothiophene (70733-08-3) + 4-chloro-benzoyl chloride (122-01-0) → 2-(4-Chloro-benzoylamino)-5-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester (76981-83-4)

Guidance literature:

Reference yield:

ethyl 2-cyanoacetate (105-56-6) → 2-(4-Chloro-benzoylamino)-5-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester (76981-83-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 34 percent / sulphur, diethylamine / ethanol / 1.5 h

2: 66 percent

With sulfur; diethylamine; In ethanol;

Reference yield:

3-Methylcyclohexanone (591-24-2,625-96-7) → 2-(4-Chloro-benzoylamino)-5-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester (76981-83-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 34 percent / sulphur, diethylamine / ethanol / 1.5 h

2: 66 percent

With sulfur; diethylamine; In ethanol;

upstream raw materials:

2-Amino-3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydrobenzothiophene

4-chloro-benzoyl chloride

ethyl 2-cyanoacetate

3-Methylcyclohexanone

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