Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6-methyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester

Base Information

Chemical Name:Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6-methyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
CAS No.:132605-16-4
Molecular Formula:C19H22N2O2S2
Molecular Weight:374.5202
Hs Code.:
DSSTox Substance ID:DTXSID20927740
Nikkaji Number:J359.378I
Mol file:132605-16-4.mol

Synonyms:BRN 4205117;132605-16-4;Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6-methyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester;ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;DTXSID20927740;NSZHXXMZDOZFMR-UHFFFAOYSA-N;STK149476;AKOS001736351;LS-41187;AK-245/11622020;SR-01000528504;SR-01000528504-1;4,5,6,7-Tetrahydro-2-(3-phenylthioureido)-6-methylbenzo[b]thiophene-3-carboxylic acid ethyl ester;ethyl 2-[(anilinocarbothioyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 6-methyl-2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;N'-[3-(ethoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]-N-phenylcarbamimidothioic acid;N-[3-(Ethoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N'-phenylcarbamimidothioic acid

Suppliers and Price of Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6-methyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

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Chemicals and raw materials
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Total 1 raw suppliers

Chemical Property of Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6-methyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester

Chemical Property:

Vapor Pressure:3.24E-11mmHg at 25°C
Boiling Point:527.5°Cat760mmHg
Flash Point:272.8°C
PSA：117.73000
Density:1.298g/cm³
LogP:5.15200
XLogP3:5.5
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:: 85.0-99.8% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=S)NC3=CC=CC=C3

Technology Process of Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6-methyl-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester

There total 5 articles about Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-6-methyl-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: 94.0%

: 76981-71-0
2-amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

: 103-72-0
phenyl isothiocyanate

: 132605-16-4
6-Methyl-2-(3-phenyl-thioureido)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

Guidance literature:: In ethanol; for 15h; Heating;
DOI:10.1016/0223-5234(90)90128-P

Reference yield:

: C₁₃H₁₅NO₂S₂

: 62-53-3
aniline

: 132605-16-4
6-Methyl-2-(3-phenyl-thioureido)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

Guidance literature:: In tetrahydrofuran; at 20 ℃; for 2h;
DOI:10.1016/j.bmcl.2017.05.030

Reference yield:

: 589-92-4
1-methylcyclohexan-4-one

: 132605-16-4
6-Methyl-2-(3-phenyl-thioureido)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

Guidance literature:: Multi-step reaction with 3 steps

1: sulfur; morpholine / ethanol / 5 h / 70 °C

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

3: tetrahydrofuran / 2 h / 20 °C

With morpholine; sulfur; triethylamine; In tetrahydrofuran; ethanol; 1: |Gewald Aminoheterocycles Synthesis;
DOI:10.1016/j.bmcl.2017.05.030