2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide

Base Information

• Chemical Name: 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide
• CAS No.: 73227-84-6
• Molecular Formula: C₁₂H₁₁N₃OS
• Molecular Weight: 245.305
• DSSTox Substance ID: DTXSID201167697
• Nikkaji Number: J3.622.079A
• Mol file: 73227-84-6.mol

Synonyms:73227-84-6;2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide;2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide;2-Cyano-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)acetamide;Oprea1_001784;DTXSID201167697;MFCD00835750;AKOS002285280;LS-02936;Z57787300;2-Cyano-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)acetamide;2-cyano-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-acetamide

Chemical Property of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 245.06228316
• Heavy Atom Count: 17
• Complexity: 405

Purity/Quality:

98%min ^*data from raw suppliers

2-Cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CCC2=C(C1)C(=C(S2)NC(=O)CC#N)C#N

Technology Process of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide

There total 3 articles about 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide 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: 73.0%

3-cyano-2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene (4651-91-6) + ethyl 2-cyanoacetate (105-56-6) → 2-cyano-N-(3-cyano-4,5,6,7-tetrahydrobenzo [b]thiophen-2-yl)acetamide (73227-84-6)

Guidance literature:

In N,N-dimethyl-formamide; for 5h; Reflux;

DOI:10.3390/molecules16010052

Reference yield:

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 2-cyano-N-(3-cyano-4,5,6,7-tetrahydrobenzo [b]thiophen-2-yl)acetamide (73227-84-6)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine; sulfur; ethanol / 0.5 h / Reflux

2: N,N-dimethyl-formamide

With ethanol; sulfur; triethylamine; In N,N-dimethyl-formamide;

DOI:10.1248/cpb.c16-00925

Reference yield:

→ 2-cyano-N-(3-cyano-4,5,6,7-tetrahydrobenzo [b]thiophen-2-yl)acetamide (73227-84-6)

Guidance literature:

/BRN= 383234/, KCN;

DOI:10.1007/BF00910965

upstream raw materials:

3-cyano-2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene

ethyl 2-cyanoacetate

cyclohexanone

Downstream raw materials:

3-amino-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-1,5-diphenyl-1H-pyrazol-4-yl-carboxamide

6-amino-1-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-2-oxo-4-phenylpyridine-3,5-dicarbonitrile

ethyl 2-amino-5-cyano-1-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-1,6-dihydro-6-oxo-4-phenylpyridine-3-carboxylate

5-(2-phenyldiazenyl)-2,4-diamino-1-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-1,6-dihydro-6-oxopyridine-3-carbonitrile