3-[2-(6-azanyl-3,5-dicyano-4-phenyl-pyridin-2-yl)sulfanylbutanoylamino]benzoic acid

Systemtic Name: 3-[2-(6-azanyl-3,5-dicyano-4-phenyl-pyridin-2-yl)sulfanylbutanoylamino]benzoic acid Openeye Name: 3-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridyl)sulfanyl]butanoylamino]benzoic acid CAS Name: 3-[[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 3-[2-(6-amino-3,5-dicyano-4-phenylpyridin-2-yl)sulfanylbutanoylamino]benzoic acid Traditional Name: 3-[2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridyl)thio]butanoylamino]benzoic acid Formula: C24H19N5O3S MolecularWeight: 457.50436

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=C(C(=C(C(=N2)N)C#N)C3=CC=CC=C3)C#N

Isomeric SMILES

CCC(C(=O)NC1=CC=CC(=C1)C(=O)O)SC2=C(C(=C(C(=N2)N)C#N)C3=CC=CC=C3)C#N

InChI

InChI=1S/C24H19N5O3S/c1-2-19(22(30)28-16-10-6-9-15(11-16)24(31)32)33-23-18(13-26)20(14-7-4-3-5-8-14)17(12-25)21(27)29-23/h3-11,19H,2H2,1H3,(H2,27,29)(H,28,30)(H,31,32)