ethyl 2-(azepan-1-ylcarbothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-(azepan-1-ylcarbothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-(azepane-1-carbothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[1-azepanyl(sulfanylidene)methyl]amino]-5-methyl-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-(azepane-1-carbothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate Traditional Name: 2-(azepane-1-carbothioylamino)-5-methyl-4-phenyl-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(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=S)N3CCCCCC3

InChI

InChI=1S/C21H26N2O2S2/c1-3-25-20(24)18-17(16-11-7-6-8-12-16)15(2)27-19(18)22-21(26)23-13-9-4-5-10-14-23/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3,(H,22,26)