4H-Cyclopenta(b)thiophene-3-carboxylic acid, 5,6-dihydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester

Base Information

• Chemical Name: 4H-Cyclopenta(b)thiophene-3-carboxylic acid, 5,6-dihydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester
• CAS No.: 59898-49-6
• Molecular Formula: C17H18N2O2S2
• Molecular Weight: 346.467
• DSSTox Substance ID: DTXSID80975308
• Nikkaji Number: J359.366E
• Wikidata: Q82959823
• ChEMBL ID: CHEMBL5087280

Synonyms:59898-49-6;CHEMBL5087280;ethyl 2-[(phenylcarbamothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;2-(3-Phenyl-thioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester;ethyl 2-(phenylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;BRN 1398047;Oprea1_581570;4H-Cyclopenta(b)thiophene-3-carboxylic acid, 5,6-dihydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester;MLS000553315;DTXSID80975308;BDBM50582567;STL024090;AKOS000631562;AKOS003624706;UPCMLD0ENAT5684023:001;SMR000175010;AK-245/11622017;Z45863650;F0371-0027;F0807-0593;Ethyl 2-(3-phenylthioureido)-5,6-dihydro-4H- cyclopenta[b]thiophene-3-carboxylate;ethyl 2-(3-phenylthioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate;(Z)-N'-(3-(ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-phenylcarbamimidothioic acid;ETHYL 2-[(ANILINOCARBOTHIOYL)AMINO]-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHENE-3-CARBOXYLATE;N'-[3-(ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-N-phenylcarbamimidothioic acid;N-[3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-N'-phenylcarbamimidothioic acid

Chemical Property of 4H-Cyclopenta(b)thiophene-3-carboxylic acid, 5,6-dihydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester

Chemical Property:

• Vapor Pressure: 2.19E-10mmHg at 25°C
• Boiling Point: 506.6°Cat760mmHg
• Flash Point: 260.2°C
• PSA: 110.69000
• Density: 1.382g/cm³
• LogP: 4.36840
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 346.08097017
• Heavy Atom Count: 23
• Complexity: 440

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C1=C(SC2=C1CCC2)NC(=S)NC3=CC=CC=C3

Technology Process of 4H-Cyclopenta(b)thiophene-3-carboxylic acid, 5,6-dihydro-2-(((phenylamino)thioxomethyl)amino)-, ethyl ester

There total 4 articles about 4H-Cyclopenta(b)thiophene-3-carboxylic acid, 5,6-dihydro-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: 91.0%

ethyl 2-amino-4H,5H,6H-cyclopentenothiophene-3-carboxylate (4815-29-6) + phenyl isothiocyanate (103-72-0) → ethyl 2-(3-phenylthioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (59898-49-6)

Guidance literature:

In ethanol; Reflux;

DOI:10.1021/acs.jmedchem.0c02266

Reference yield:

cyclopentanone (120-92-3) → ethyl 2-(3-phenylthioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (59898-49-6)

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:

ethyl 2-cyanoacetate (105-56-6) → ethyl 2-(3-phenylthioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (59898-49-6)

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

upstream raw materials:

ethyl 2-amino-4H,5H,6H-cyclopentenothiophene-3-carboxylate

phenyl isothiocyanate

cyclopentanone

ethyl 2-cyanoacetate

Downstream raw materials:

3-amino-2-(phenylamino)-3,5,6,7-tetrahydro-4H-cyclopenta [4,5] thieno [2,3-d] pyrimidin-4-one

3-phenyl-2-thioxo-2,3,6,7-tetrahydro-1H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

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