Benzo[b]thiophene-2-carboxamide

Base Information

• Chemical Name: Benzo[b]thiophene-2-carboxamide
• CAS No.: 6314-42-7
• Molecular Formula: C9H7 N O S
• Molecular Weight: 177.227
• Hs Code.: 2934999090
• NSC Number: 40286
• DSSTox Substance ID: DTXSID90285046
• Nikkaji Number: J567.254F
• Wikidata: Q82020274
• ChEMBL ID: CHEMBL538197
• Mol file: 6314-42-7.mol

Synonyms:Benzo[b]thiophene-2-carboxamide;6314-42-7;1-Benzothiophene-2-carboxamide;Thianaphthene-2-carboxamide;Benzo(b)thiophene-2-carboxamide;decanoicacid;NSC40286;benzothiophene-2-amide;benzothiophene carboxamide;SCHEMBL347544;2-benzo[b]thiophenecarboxamide;CHEMBL538197;SCHEMBL3848162;DTXSID90285046;1-Benzothiophene-2-carboxamide #;MFCD00052505;NSC-40286;AKOS001568030;TS-02463;CS-0319675;FT-0622689;E85480;A834241;SR-01000392193;SR-01000392193-1;Z87614971

Chemical Property of Benzo[b]thiophene-2-carboxamide

Chemical Property:

• Vapor Pressure: 5.58E-07mmHg at 25°C
• Melting Point: 176-178°C
• Boiling Point: 411.5°C at 760 mmHg
• PKA: 15.82±0.30(Predicted)
• Flash Point: 202.6°C
• PSA: 71.33000
• Density: 1.345g/cm³
• LogP: 2.70050
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 177.02483502
• Heavy Atom Count: 12
• Complexity: 195

Purity/Quality:

99% ^*data from raw suppliers

1-Benzothiophene-2-carboxamide ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C=C(S2)C(=O)N

Technology Process of Benzo[b]thiophene-2-carboxamide

There total 9 articles about Benzo[b]thiophene-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: 98.0%

N-(2-Benzothienocarbonyl)-N'-phenylthiourea (115957-60-3) → benzo[b]thiophene-2-carboxamide (6314-42-7) + phenyl isothiocyanate (103-72-0)

Guidance literature:

In acetone; for 1h; Irradiation;

Reference yield: 86.0%

benzothiophene-2-carboxaldehyde (3541-37-5) → benzo[b]thiophene-2-carboxamide (6314-42-7)

Guidance literature:

With ammonia; water; at 120 ℃; under 7500.75 Torr; Autoclave;

DOI:10.1039/c7gc02627g

Reference yield: 83.0%

benzo[b]thiophene-2-carboxylic acid (6314-28-9) → benzo[b]thiophene-2-carboxamide (6314-42-7)

Guidance literature:

With magnesium(II) nitrate hexahydrate; urea; In octane; at 120 ℃; for 24h; Reagent/catalyst;

DOI:10.1039/d0sc01317j

upstream raw materials:

benzothiophene-2-carboxylic acid chloride

N-(2-Benzothienocarbonyl)-N'-phenylthiourea

benzo[b]thiophene-2-carboxylic acid

2-isothiocyanatocarbonylbenzothiophene

Downstream raw materials:

N-[(benzo[b]thiophen-2-yl)methyl]amine

2-cyanobenzothiophene

Benzo[b]thiophene

benzo[b]thiophene-2-carboxylic acid

Refernces

• 1、 Tan, Yu Jia,Li, Ming,Gunawan, Gregory Adrian,Nyantakyi, Samuel Agyei,Dick, Thomas,Go, Mei-Lin,Lam, Yulin. "Amide-Amine Replacement in Indole-2-carboxamides Yields Potent Mycobactericidal Agents with Improved Water Solubility". supporting information. p. 704 - 712. Retrieved 2020/11/30.
• 2、 Song, Liangliang,Claessen, Sander,Van Der Eycken, Erik V.. "Pyridine-Enabled C-N Bond Activation for the Rapid Construction of Amides and 4-Pyridylglyoxamides by Cooperative Palladium/Copper Catalysis". . p. 8045 - 8054. Retrieved 2020/07/15.