Ethyl 4-methyl-2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Base Information

• Chemical Name: Ethyl 4-methyl-2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• CAS No.: 132605-14-2
• Molecular Formula: C19H22N2O2S2
• Molecular Weight: 374.528
• DSSTox Substance ID: DTXSID50927738
• Nikkaji Number: J359.372J
• ChEMBL ID: CHEMBL4781097
• Mol file: 132605-14-2.mol

Synonyms:BRN 4205291;132605-14-2;ethyl 4-methyl-2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;CHEMBL4781097;Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-4-methyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester;ethyl 4-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;DTXSID50927738;YBRGMZYLLPQNSO-UHFFFAOYSA-N;BDBM50565641;MFCD01663564;STK283417;ZINC00986066;ZINC00986067;AKOS003594395;LS-41185;AJ-292/40862436;4,5,6,7-Tetrahydro-2-(3-phenylthioureido)-4-methylbenzo[b]thiophene-3-carboxylic acid ethyl ester;ethyl 2-[(anilinocarbothioyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;N-[3-(Ethoxycarbonyl)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N'-phenylcarbamimidothioic acid

Chemical Property of Ethyl 4-methyl-2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Chemical Property:

• Vapor Pressure: 2.7E-10mmHg at 25°C
• Melting Point: 164 °C(Solv: ethanol (64-17-5); chloroform (67-66-3))
• Boiling Point: 504.3°C at 760 mmHg
• PKA: 11.85±0.70(Predicted)
• Flash Point: 258.8°C
• PSA: 117.73000
• Density: 1.298g/cm³
• LogP: 5.46700
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 374.11227030
• Heavy Atom Count: 25
• Complexity: 482

Purity/Quality:

ETHYL 4-METHYL-2-[(PHENYLCARBAMOTHIOYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXYLATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(SC2=C1C(CCC2)C)NC(=S)NC3=CC=CC=C3

Technology Process of Ethyl 4-methyl-2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

There total 3 articles about Ethyl 4-methyl-2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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: 93.0%

(R,S)-ethyl 2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (95211-67-9) + phenyl isothiocyanate (103-72-0) → ethyl 4-methyl-2-(3-phenylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (132605-14-2)

Guidance literature:

In pyridine; at 60 ℃; for 5h;

DOI:10.1016/j.ejmech.2020.112387

Reference yield:

aniline (62-53-3) + (R,S)-ethyl 2-(isothiocyanato)-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (257610-92-7) → ethyl 4-methyl-2-(3-phenylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (132605-14-2)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 2h;

DOI:10.1016/j.bmcl.2017.05.030

Reference yield:

(R,S)-ethyl 2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (95211-67-9) → ethyl 4-methyl-2-(3-phenylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (132605-14-2)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / tetrahydrofuran / 1 h / 0 °C

2: tetrahydrofuran / 2 h / 20 °C

With triethylamine; In tetrahydrofuran;

DOI:10.1016/j.bmcl.2017.05.030

upstream raw materials:

(R,S)-ethyl 2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

phenyl isothiocyanate

aniline

(R,S)-ethyl 2-(isothiocyanato)-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

Downstream raw materials:

5-Methyl-3-phenyl-2-thioxo-2,3,5,6,7,8-hexahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

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