4H-Cyclohepta(b)thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-(((ethylamino)thioxomethyl)amino)-, ethyl ester

Base Information

• Chemical Name: 4H-Cyclohepta(b)thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-(((ethylamino)thioxomethyl)amino)-, ethyl ester
• CAS No.: 132605-12-0
• Molecular Formula: C15H22N2O2S2
• Molecular Weight: 326.4774
• DSSTox Substance ID: DTXSID80157662
• Wikidata: Q83025813
• Mol file: 132605-12-0.mol

Synonyms:132605-12-0;BRN 4198256;4H-Cyclohepta(b)thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-(((ethylamino)thioxomethyl)amino)-, ethyl ester;ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate;DTXSID80157662;BLVSRELBIOTKTC-UHFFFAOYSA-N;AKOS003718369;LS-56132;AO-476/43414183;ethyl 2-{[(ethylamino)carbothioyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Chemical Property of 4H-Cyclohepta(b)thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-(((ethylamino)thioxomethyl)amino)-, ethyl ester

Chemical Property:

• Vapor Pressure: 4.33E-09mmHg at 25°C
• Boiling Point: 472.3°Cat760mmHg
• Flash Point: 239.4°C
• PSA: 117.73000
• Density: 1.235g/cm³
• LogP: 3.98430
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 326.11227030
• Heavy Atom Count: 21
• Complexity: 379

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCNC(=S)NC1=C(C2=C(S1)CCCCC2)C(=O)OCC

Technology Process of 4H-Cyclohepta(b)thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-(((ethylamino)thioxomethyl)amino)-, ethyl ester

There total 1 articles about 4H-Cyclohepta(b)thiophene-3-carboxylic acid, 5,6,7,8-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: 68.5%

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester (40106-13-6) + Ethyl isothiocyanate (542-85-8) → 2-(3-Ethyl-thioureido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester (132605-12-0)

Guidance literature:

In ethanol; for 24h; Heating;

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

Reference yield: 73.0%

2-(3-Ethyl-thioureido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester (132605-12-0) → 3-Ethyl-2-thioxo-1,2,3,5,6,7,8,9-octahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one (132605-27-7)

Guidance literature:

With hydrogenchloride; In ethanol; for 24h; Heating;

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

upstream raw materials:

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester

Ethyl isothiocyanate

Downstream raw materials:

3-Ethyl-2-thioxo-1,2,3,5,6,7,8,9-octahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one