Thieno(3,2-d)isothiazole-5-carboxamide, 4-amino-3-((phenylmethyl)thio)-

Base Information

• Chemical Name: Thieno(3,2-d)isothiazole-5-carboxamide, 4-amino-3-((phenylmethyl)thio)-
• CAS No.: 135489-16-6
• Molecular Formula: C13H11N3OS3
• Molecular Weight: 321.4409
• DSSTox Substance ID: DTXSID90159415
• Wikidata: Q83027739
• Mol file: 135489-16-6.mol

Synonyms:BRN 4265164;Thieno(3,2-d)isothiazole-5-carboxamide, 4-amino-3-((phenylmethyl)thio)-;4-Amino-3-((phenylmethyl)thio)thieno(3,2-d)isothiazole-5-carboxamide;135489-16-6;DTXSID90159415;LS-152379

Chemical Property of Thieno(3,2-d)isothiazole-5-carboxamide, 4-amino-3-((phenylmethyl)thio)-

Chemical Property:

• Vapor Pressure: 7.56E-10mmHg at 25°C
• Boiling Point: 492.6°C at 760 mmHg
• Flash Point: 251.7°C
• Density: 1.54g/cm³
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 321.00642550
• Heavy Atom Count: 20
• Complexity: 365

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CSC2=NSC3=C2C(=C(S3)C(=O)N)N

Technology Process of Thieno(3,2-d)isothiazole-5-carboxamide, 4-amino-3-((phenylmethyl)thio)-

There total 2 articles about Thieno(3,2-d)isothiazole-5-carboxamide, 4-amino-3-((phenylmethyl)thio)- 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: 60.0%

2-(3-Benzylsulfanyl-4-cyano-isothiazol-5-ylsulfanyl)-acetamide (135489-22-4) → 4-Amino-3-benzylsulfanyl-thieno[3,2-d]isothiazole-5-carboxylic acid amide (135489-16-6)

Guidance literature:

With sodium ethanolate;

Reference yield:

3-Benzylsulfanyl-4-cyano-isothiazole-5-thiol anion → 4-Amino-3-benzylsulfanyl-thieno[3,2-d]isothiazole-5-carboxylic acid amide (135489-16-6)

Guidance literature:

Multi-step reaction with 2 steps

2: 60 percent / EtONa

With sodium ethanolate;

Reference yield: 80.0%

4-Amino-3-benzylsulfanyl-thieno[3,2-d]isothiazole-5-carboxylic acid amide (135489-16-6) → 8-Benzylsulfanyl-isothiazolo[4',5':4,5]thieno[3,2-d][1,2,3]triazin-4-ol (135489-05-3)

Guidance literature:

With sulfuric acid; sodium nitrite; In acetic acid; for 2h;

upstream raw materials:

2-(3-Benzylsulfanyl-4-cyano-isothiazol-5-ylsulfanyl)-acetamide

Downstream raw materials:

8-Benzylsulfanyl-isothiazolo[4',5':4,5]thieno[3,2-d][1,2,3]triazin-4-ol

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