ethyl 2-(phenethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Systemtic Name: ethyl 2-(phenethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Openeye Name: ethyl 2-(phenethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate CAS Name: 2-[[(phenethylamino)-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-(phenethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate Traditional Name: 2-(phenethylthiocarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester Formula: C21H26N2O2S2 MolecularWeight: 402.57334

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NCCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)NCCC3=CC=CC=C3

InChI

InChI=1S/C21H26N2O2S2/c1-2-25-20(24)18-16-11-7-4-8-12-17(16)27-19(18)23-21(26)22-14-13-15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3,(H2,22,23,26)