[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate Openeye Name: [2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 2-phenylsulfanylpyridine-3-carboxylate CAS Name: 2-(phenylthio)-3-pyridinecarboxylic acid [1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-phenylsulfanylpyridine-3-carboxylate Traditional Name: 2-(phenylthio)nicotinic acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C21H24N2O3S MolecularWeight: 384.49186

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)OC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3

Isomeric SMILES

CC(C(=O)N1CCCCCC1)OC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3

InChI

InChI=1S/C21H24N2O3S/c1-16(20(24)23-14-7-2-3-8-15-23)26-21(25)18-12-9-13-22-19(18)27-17-10-5-4-6-11-17/h4-6,9-13,16H,2-3,7-8,14-15H2,1H3