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

Systemtic Name: methyl 2-(azepan-1-ylcarbothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 2-(azepane-1-carbothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate Traditional Name: 2-(azepane-1-carbothioylamino)-5-methyl-4-phenyl-thiophene-3-carboxylic acid methyl ester Formula: C20H24N2O2S2 MolecularWeight: 388.54676

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(S1)NC(=S)N2CCCCCC2)C(=O)OC)C3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=C(S1)NC(=S)N2CCCCCC2)C(=O)OC)C3=CC=CC=C3

InChI

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