[4-[3-(butanoylamino)-2,6-dicyano-5-(phenylmethylsulfanyl)phenyl]phenyl] butanoate

Systemtic Name: [4-[3-(butanoylamino)-2,6-dicyano-5-(phenylmethylsulfanyl)phenyl]phenyl] butanoate Openeye Name: [4-[3-benzylsulfanyl-5-(butanoylamino)-2,6-dicyano-phenyl]phenyl] butanoate CAS Name: butanoic acid [4-[2,6-dicyano-3-(1-oxobutylamino)-5-(phenylmethylthio)phenyl]phenyl] ester IUPAC Name: [4-[3-benzylsulfanyl-5-(butanoylamino)-2,6-dicyanophenyl]phenyl] butanoate Traditional Name: butyric acid [4-[3-(benzylthio)-5-butyramido-2,6-dicyano-phenyl]phenyl] ester Formula: C29H27N3O3S MolecularWeight: 497.60798

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1=CC(=C(C(=C1C#N)C2=CC=C(C=C2)OC(=O)CCC)C#N)SCC3=CC=CC=C3

Isomeric SMILES

CCCC(=O)NC1=CC(=C(C(=C1C#N)C2=CC=C(C=C2)OC(=O)CCC)C#N)SCC3=CC=CC=C3

InChI

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