3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide

Base Information

• Chemical Name: 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide
• CAS No.: 216985-39-6
• Molecular Formula: C₂₃H₁₆ClFN₂O₂S
• Molecular Weight: 438.91
• DSSTox Substance ID: DTXSID80383863
• Nikkaji Number: J1.545.737F
• Wikidata: Q82175665
• Pharos Ligand ID: WCRCGWDSB3S7
• ChEMBL ID: CHEMBL50024
• Mol file: 216985-39-6.mol

Synonyms:216985-39-6;3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide;Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[2-[[(4-fluorophenyl)amino]carbonyl]-4-methylphenyl]-;anthranilamide compound 1;3-chloro-N-{2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl}-1-benzothiophene-2-carboxamide;Oprea1_785785;CHEMBL50024;BDBM17084;DTXSID80383863;Benzo[b]thiophene-2-carboxamide,3-chloro-N-[2-[[(4-fluorophenyl)amino]carbonyl]-4-methylphenyl]-;PD129705;N-[2-(4-Fluoroanilinocarbonyl)-4-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide

Chemical Property of 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide

Chemical Property:

• PSA: 89.93000
• LogP: 6.96380
• XLogP3: 6.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 438.0605048
• Heavy Atom Count: 30
• Complexity: 630

Purity/Quality:

99% ^*data from raw suppliers

3-CHLORO-N-[2-[[(4-FLUOROPHENYL)AMINO]CARBONYL]-4-METHYLPHENYL]-BENZO[B]THIOPHENE-2-CARBOXAMIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3S2)Cl)C(=O)NC4=CC=C(C=C4)F

Technology Process of 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide

There total 4 articles about 3-chloro-N-[2-[(4-fluorophenyl)carbamoyl]-4-methylphenyl]-1-benzothiophene-2-carboxamide 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:

2-Amino-5-methylbenzoic acid (2941-78-8) → 3-chloro-N-[2-[[(4-fluorophenyl)amino]carbonyl]-4-methylphenyl]benzo[b]thiophene-2-carboxamide (216985-39-6)

Guidance literature:

Multi-step reaction with 2 steps

1: dimethylformamide / 12 h / 20 °C

2: 0.5 h / 180 °C

In N,N-dimethyl-formamide;

DOI:10.1016/S0960-894X(01)00312-2

Reference yield:

3-chloro-1-benzothiophene-2-carboxylic acid (21211-22-3) → 3-chloro-N-[2-[[(4-fluorophenyl)amino]carbonyl]-4-methylphenyl]benzo[b]thiophene-2-carboxamide (216985-39-6)

Guidance literature:

Multi-step reaction with 3 steps

1: dimethylformamide / 0.33 h / 20 °C

2: dimethylformamide / 12 h / 20 °C

3: 0.5 h / 180 °C

In N,N-dimethyl-formamide;

DOI:10.1016/S0960-894X(01)00312-2

Reference yield:

(3-chloro-benzo[b]thiophen-2-yl)-imidazol-1-yl-methanone → 3-chloro-N-[2-[[(4-fluorophenyl)amino]carbonyl]-4-methylphenyl]benzo[b]thiophene-2-carboxamide (216985-39-6)

Guidance literature:

Multi-step reaction with 2 steps

1: dimethylformamide / 12 h / 20 °C

2: 0.5 h / 180 °C

In N,N-dimethyl-formamide;

DOI:10.1016/S0960-894X(01)00312-2

upstream raw materials:

4-fluoroaniline

2-(3-chloro-benzo[b]thiophen-2-yl)-6-methyl-benzo[d][1,3]oxazin-4-one

2-Amino-5-methylbenzoic acid

3-chloro-1-benzothiophene-2-carboxylic acid