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

Base Information

Chemical Name:Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((ethylamino)thioxomethyl)amino)-,ethyl ester
CAS No.:59898-51-0
Molecular Formula:C₁₄H₂₀N₂O₂S₂
Molecular Weight:312.457
Hs Code.:
DSSTox Substance ID:DTXSID80208608
Nikkaji Number:J359.368A
Wikidata:Q83082701

Synonyms:BRN 1388834;Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((ethylamino)thioxomethyl)amino)-,ethyl ester;59898-51-0;BAS 00700352;DTXSID80208608;STK993109;AKOS000547179;LS-41170;SR-01000312841;SR-01000312841-1;4,5,6,7-Tetrahydro-2-(3-ethylthioureido)benzo[b]thiophene-3-carboxylic acid ethyl ester;ethyl 2-[(ethylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

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

Chemical Property:

Vapor Pressure:1.27E-08mmHg at 25°C
Boiling Point:459.4°Cat760mmHg
Flash Point:231.7°C
PSA：117.73000
Density:1.267g/cm³
LogP:3.59420
XLogP3:3.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:312.09662023
Heavy Atom Count:20
Complexity:365

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCNC(=S)NC1=C(C2=C(S1)CCCC2)C(=O)OCC

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

There total 4 articles about Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((ethylamino)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: 64.0%

: 4506-71-2
ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

: 542-85-8
Ethyl isothiocyanate

: 59898-51-0
2-(3-ethyl-thioureido)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

Guidance literature:: In ethanol; for 6h; Heating;
DOI:10.1016/0223-5234(90)90128-P

Reference yield:

: 108-94-1,11119-77-0,9003-41-2,9075-99-4
cyclohexanone

: 59898-51-0
2-(3-ethyl-thioureido)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

Guidance literature:: Multi-step reaction with 2 steps

1: triethylamine; sulfur

2: triethylamine / 3 h / 70 °C

With sulfur; triethylamine; 1: |Gewald Aminoheterocycles Synthesis;
DOI:10.1002/jhet.1794

Reference yield:

: 105-56-6
ethyl 2-cyanoacetate

: 59898-51-0
2-(3-ethyl-thioureido)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

Guidance literature:: Multi-step reaction with 2 steps

1: triethylamine; sulfur

2: triethylamine / 3 h / 70 °C

With sulfur; triethylamine; 1: |Gewald Aminoheterocycles Synthesis;
DOI:10.1002/jhet.1794