Thiophene-3-carboxylic acid, 4-phenyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester

Base Information

• Chemical Name: Thiophene-3-carboxylic acid, 4-phenyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
• CAS No.: 132605-18-6
• Molecular Formula: C₂₀H₁₈N₂O₂S₂
• Molecular Weight: 382.507
• DSSTox Substance ID: DTXSID00157664
• Nikkaji Number: J359.384C
• Wikidata: Q83025815

Synonyms:Thiophene-3-carboxylic acid, 4-phenyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester;132605-18-6;Ethyl 4-phenyl-2-(((phenylamino)thioxomethyl)amino)thiophene-3-carboxylate;C20H18NO2S2;DTXSID00157664;C20-H18-N-O2-S2;AKOS003684947;LS-153052;2-(3-Phenylthioureido)-4-phenylthiophene-3-carboxylic acid ethyl ester

Chemical Property of Thiophene-3-carboxylic acid, 4-phenyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester

Chemical Property:

• Vapor Pressure: 5.77E-11mmHg at 25°C
• Boiling Point: 521.3°Cat760mmHg
• Flash Point: 269.1°C
• Density: 1.333g/cm³
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 382.08097017
• Heavy Atom Count: 26
• Complexity: 476

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=S)NC3=CC=CC=C3

Technology Process of Thiophene-3-carboxylic acid, 4-phenyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester

There total 2 articles about Thiophene-3-carboxylic acid, 4-phenyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester 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: 31.5%

ethyl 2-amino-4-phenyl-thiophene-3-carboxylate (4815-36-5) + phenyl isothiocyanate (103-72-0) → 4-Phenyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester (132605-18-6)

Guidance literature:

In ethanol; for 6h; Heating;

DOI:10.1016/0223-5234(90)90128-P

Reference yield:

acetophenone (98-86-2) → 4-Phenyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester (132605-18-6)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfur; DBU / toluene / 0.33 h / 120 °C / microwave irradiation

2: pyridine / 50 °C

With pyridine; sulfur; 1,8-diazabicyclo[5.4.0]undec-7-ene; In toluene; 1: Gewald reaction;

DOI:10.1016/j.bmcl.2005.02.005

Reference yield:

4-Phenyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester (132605-18-6) → 2-mercapto-3,5-diphenyl-3H-thieno[2,3-d]pyrimidin-4-one (142465-09-6)

Guidance literature:

With sodium methylate; In methanol; at 20 ℃;

DOI:10.1016/j.bmcl.2005.02.005

upstream raw materials:

ethyl 2-amino-4-phenyl-thiophene-3-carboxylate

phenyl isothiocyanate

acetophenone

Downstream raw materials:

2-mercapto-3,5-diphenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(4-oxo-3,5-diphenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-ylsulfanyl)propionic acid methyl ester

(4-oxo-3,5-diphenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-ylsulfanyl)acetic acid ethyl ester

LDN-27219

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