2-[(3S)-1-(4-chlorophenyl)carbonyl-2-oxidanylidene-azepan-3-yl]sulfanyl-4,6-dimethyl-pyridine-3-carbonitrile

Systemtic Name: 2-[(3S)-1-(4-chlorophenyl)carbonyl-2-oxidanylidene-azepan-3-yl]sulfanyl-4,6-dimethyl-pyridine-3-carbonitrile Openeye Name: 2-[(3S)-1-(4-chlorobenzoyl)-2-oxo-azepan-3-yl]sulfanyl-4,6-dimethyl-pyridine-3-carbonitrile CAS Name: 2-[[(3S)-1-[(4-chlorophenyl)-oxomethyl]-2-oxo-3-azepanyl]thio]-4,6-dimethyl-3-pyridinecarbonitrile IUPAC Name: 2-[(3S)-1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile Traditional Name: 2-[[(3S)-1-(4-chlorobenzoyl)-2-keto-azepan-3-yl]thio]-4,6-dimethyl-nicotinonitrile Formula: C21H20ClN3O2S MolecularWeight: 413.9204

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=C1C#N)SC2CCCCN(C2=O)C(=O)C3=CC=C(C=C3)Cl)C

Isomeric SMILES

CC1=CC(=NC(=C1C#N)S[C@H]2CCCCN(C2=O)C(=O)C3=CC=C(C=C3)Cl)C

InChI

InChI=1S/C21H20ClN3O2S/c1-13-11-14(2)24-19(17(13)12-23)28-18-5-3-4-10-25(21(18)27)20(26)15-6-8-16(22)9-7-15/h6-9,11,18H,3-5,10H2,1-2H3/t18-/m0/s1