Methyl 3-({2-[(4-bromophenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate

Base Information

• Chemical Name: Methyl 3-({2-[(4-bromophenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate
• CAS No.: 477869-14-0
• Molecular Formula: C₁₄H₁₂BrNO₃S₂
• Molecular Weight: 386.29
• DSSTox Substance ID: DTXSID301154069
• ChEMBL ID: CHEMBL2420414
• Mol file: 477869-14-0.mol

Synonyms:477869-14-0;methyl 3-({2-[(4-bromophenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate;CHEMBL2420414;methyl 3-{2-[(4-bromophenyl)sulfanyl]acetamido}thiophene-2-carboxylate;Bionet1_003437;SCHEMBL4751462;HMS578H19;DTXSID301154069;BDBM50439376;MFCD01814719;AKOS005083378;methyl 3-[[2-(4-bromophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate;1P-539S;Methyl 3-[[2-[(4-bromophenyl)thio]acetyl]amino]-2-thiophenecarboxylate;methyl3-{2-[(4-bromophenyl)sulfanyl]acetamido}thiophene-2-carboxylate

Chemical Property of Methyl 3-({2-[(4-bromophenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate

Chemical Property:

• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 384.94420
• Heavy Atom Count: 21
• Complexity: 375

Purity/Quality:

95%-98% ^*data from raw suppliers

Methyl 3-({2-[(4-bromophenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=C(C=CS1)NC(=O)CSC2=CC=C(C=C2)Br

Technology Process of Methyl 3-({2-[(4-bromophenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate

There total 2 articles about Methyl 3-({2-[(4-bromophenyl)sulfanyl]acetyl}amino)-2-thiophenecarboxylate 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:

3-(2-bromoacetylamino)thiophene-2-carboxylic acid methyl ester (227958-47-6) + para-bromobenzenethiol (106-53-6) → C14H12BrNO3S2 (477869-14-0)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 20 ℃;

DOI:10.1016/j.bmcl.2013.07.018

Reference yield:

Methyl 3-aminothiophene-2-carboxylate (22288-78-4) → C14H12BrNO3S2 (477869-14-0)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / tetrahydrofuran / 20 °C

2: triethylamine / tetrahydrofuran / 20 °C

With triethylamine; In tetrahydrofuran;

DOI:10.1016/j.bmcl.2013.07.018

Reference yield:

C14H12BrNO3S2 (477869-14-0) → 3-[2-(4-bromophenylsulfanyl)acetylamino]thiophene-2-carboxylic acid dimethylamide (1075120-41-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydroxide / tetrahydrofuran / Reflux

2.1: 2,2'-dipyridyl carbonate; dmap / tetrahydrofuran / 3 h / 20 °C / Inert atmosphere

2.2: 2 h / 20 °C / Inert atmosphere

With dmap; 2,2'-dipyridyl carbonate; sodium hydroxide; In tetrahydrofuran;

DOI:10.1016/j.bmcl.2013.07.018

upstream raw materials:

Methyl 3-aminothiophene-2-carboxylate

3-(2-bromoacetylamino)thiophene-2-carboxylic acid methyl ester

para-bromobenzenethiol

Downstream raw materials:

3-[2-(4-bromophenylsulfanyl)acetylamino]thiophene-2-carboxylic acid

3-[2-(4-bromophenylsulfanyl)acetylamino]thiophene-2-carboxylic acid dimethylamide

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