[4-[3,5-dicyano-2-(2-oxidanylidenepentyl)-6-(phenylmethylsulfanyl)pyridin-4-yl]phenyl] butanoate

Systemtic Name: [4-[3,5-dicyano-2-(2-oxidanylidenepentyl)-6-(phenylmethylsulfanyl)pyridin-4-yl]phenyl] butanoate Openeye Name: [4-[2-benzylsulfanyl-3,5-dicyano-6-(2-oxopentyl)-4-pyridyl]phenyl] butanoate CAS Name: butanoic acid [4-[3,5-dicyano-2-(2-oxopentyl)-6-(phenylmethylthio)-4-pyridinyl]phenyl] ester IUPAC Name: [4-[2-benzylsulfanyl-3,5-dicyano-6-(2-oxopentyl)pyridin-4-yl]phenyl] butanoate Traditional Name: butyric acid [4-[2-(benzylthio)-3,5-dicyano-6-(2-ketopentyl)-4-pyridyl]phenyl] ester Formula: C29H27N3O3S MolecularWeight: 497.60798

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)CC1=NC(=C(C(=C1C#N)C2=CC=C(C=C2)OC(=O)CCC)C#N)SCC3=CC=CC=C3

Isomeric SMILES

CCCC(=O)CC1=NC(=C(C(=C1C#N)C2=CC=C(C=C2)OC(=O)CCC)C#N)SCC3=CC=CC=C3

InChI

InChI=1S/C29H27N3O3S/c1-3-8-22(33)16-26-24(17-30)28(21-12-14-23(15-13-21)35-27(34)9-4-2)25(18-31)29(32-26)36-19-20-10-6-5-7-11-20/h5-7,10-15H,3-4,8-9,16,19H2,1-2H3