2-[1-(4-chlorophenyl)carbonyl-2-oxidanylidene-azepan-3-yl]sulfanyl-5-ethanoyl-6-methyl-pyridine-3-carbonitrile

Systemtic Name: 2-[1-(4-chlorophenyl)carbonyl-2-oxidanylidene-azepan-3-yl]sulfanyl-5-ethanoyl-6-methyl-pyridine-3-carbonitrile Openeye Name: 5-acetyl-2-[1-(4-chlorobenzoyl)-2-oxo-azepan-3-yl]sulfanyl-6-methyl-pyridine-3-carbonitrile CAS Name: 5-acetyl-2-[[1-[(4-chlorophenyl)-oxomethyl]-2-oxo-3-azepanyl]thio]-6-methyl-3-pyridinecarbonitrile IUPAC Name: 5-acetyl-2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile Traditional Name: 5-acetyl-2-[[1-(4-chlorobenzoyl)-2-keto-azepan-3-yl]thio]-6-methyl-nicotinonitrile Formula: C22H20ClN3O3S MolecularWeight: 441.9305

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C(=N1)SC2CCCCN(C2=O)C(=O)C3=CC=C(C=C3)Cl)C#N)C(=O)C

Isomeric SMILES

CC1=C(C=C(C(=N1)SC2CCCCN(C2=O)C(=O)C3=CC=C(C=C3)Cl)C#N)C(=O)C

InChI

InChI=1S/C22H20ClN3O3S/c1-13-18(14(2)27)11-16(12-24)20(25-13)30-19-5-3-4-10-26(22(19)29)21(28)15-6-8-17(23)9-7-15/h6-9,11,19H,3-5,10H2,1-2H3