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

Systemtic Name: 3-[2-(6-azanyl-3,5-dicyano-4-propan-2-yl-pyridin-2-yl)sulfanylbutanoylamino]benzoic acid Openeye Name: 3-[2-[(6-amino-3,5-dicyano-4-isopropyl-2-pyridyl)sulfanyl]butanoylamino]benzoic acid CAS Name: 3-[[2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 3-[2-(6-amino-3,5-dicyano-4-propan-2-ylpyridin-2-yl)sulfanylbutanoylamino]benzoic acid Traditional Name: 3-[2-[(6-amino-3,5-dicyano-4-isopropyl-2-pyridyl)thio]butanoylamino]benzoic acid Formula: C21H21N5O3S MolecularWeight: 423.48814

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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)C(C)C)C#N

Isomeric SMILES

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

InChI

InChI=1S/C21H21N5O3S/c1-4-16(19(27)25-13-7-5-6-12(8-13)21(28)29)30-20-15(10-23)17(11(2)3)14(9-22)18(24)26-20/h5-8,11,16H,4H2,1-3H3,(H2,24,26)(H,25,27)(H,28,29)