ethyl 2-(azepan-1-ylcarbothioylamino)-5-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-(azepan-1-ylcarbothioylamino)-5-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-(azepane-1-carbothioylamino)-5-phenyl-thiophene-3-carboxylate CAS Name: 2-[[1-azepanyl(sulfanylidene)methyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-(azepane-1-carbothioylamino)-5-phenylthiophene-3-carboxylate Traditional Name: 2-(azepane-1-carbothioylamino)-5-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C20H24N2O2S2 MolecularWeight: 388.54676

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)N3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1)C2=CC=CC=C2)NC(=S)N3CCCCCC3

InChI

InChI=1S/C20H24N2O2S2/c1-2-24-19(23)16-14-17(15-10-6-5-7-11-15)26-18(16)21-20(25)22-12-8-3-4-9-13-22/h5-7,10-11,14H,2-4,8-9,12-13H2,1H3,(H,21,25)