Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-5-methyl-2-((1-oxo-3-phenyl-2-propenyl)amino)-, ethyl ester

Base Information

• Chemical Name: Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-5-methyl-2-((1-oxo-3-phenyl-2-propenyl)amino)-, ethyl ester
• CAS No.: 76981-78-7
• Molecular Formula: C₂₁H₂₃NO₃S
• Molecular Weight: 369.485

Synonyms:BRN 5611574;Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-5-methyl-2-((1-oxo-3-phenyl-2-propenyl)amino)-, ethyl ester;76981-78-7;LS-41182

Chemical Property of Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-5-methyl-2-((1-oxo-3-phenyl-2-propenyl)amino)-, ethyl ester

Chemical Property:

• Vapor Pressure: 3.72E-14mmHg at 25°C
• Boiling Point: 595.7°Cat760mmHg
• Flash Point: 314.1°C
• Density: 1.223g/cm³
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 369.13986477
• Heavy Atom Count: 26
• Complexity: 529

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)C=CC3=CC=CC=C3
• Isomeric SMILES: CCOC(=O)C1=C(SC2=C1CC(CC2)C)NC(=O)/C=C/C3=CC=CC=C3

Technology Process of Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-5-methyl-2-((1-oxo-3-phenyl-2-propenyl)amino)-, ethyl ester

There total 3 articles about Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-5-methyl-2-((1-oxo-3-phenyl-2-propenyl)amino)-, 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: 77.0%

2-Amino-3-ethoxycarbonyl-5-methyl-4,5,6,7-tetrahydrobenzothiophene (70733-08-3) + Cinnamoyl chloride (102-92-1,17082-09-6) → 5-Methyl-2-[(E)-(3-phenyl-acryloyl)amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester (76981-78-7)

Guidance literature:

With pyridine; for 1.5h; Heating;

Reference yield:

ethyl 2-cyanoacetate (105-56-6) → 5-Methyl-2-[(E)-(3-phenyl-acryloyl)amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester (76981-78-7)

Guidance literature:

Multi-step reaction with 2 steps

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

2: 77 percent / pyridine / 1.5 h / Heating

With pyridine; sulfur; diethylamine; In ethanol;

Reference yield:

3-Methylcyclohexanone (591-24-2,625-96-7) → 5-Methyl-2-[(E)-(3-phenyl-acryloyl)amino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester (76981-78-7)

Guidance literature:

Multi-step reaction with 2 steps

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

2: 77 percent / pyridine / 1.5 h / Heating

With pyridine; sulfur; diethylamine; In ethanol;

upstream raw materials:

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

Cinnamoyl chloride

ethyl 2-cyanoacetate

3-Methylcyclohexanone

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