2-[2-[3-cyano-6-(2-methylpropyl)pyridin-2-yl]sulfanylbutanoylamino]benzoic acid

Systemtic Name: 2-[2-[3-cyano-6-(2-methylpropyl)pyridin-2-yl]sulfanylbutanoylamino]benzoic acid Openeye Name: 2-[2-[(3-cyano-6-isobutyl-2-pyridyl)sulfanyl]butanoylamino]benzoic acid CAS Name: 2-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 2-[2-[3-cyano-6-(2-methylpropyl)pyridin-2-yl]sulfanylbutanoylamino]benzoic acid Traditional Name: 2-[2-[(3-cyano-6-isobutyl-2-pyridyl)thio]butanoylamino]benzoic acid Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=CC=C1C(=O)O)SC2=C(C=CC(=N2)CC(C)C)C#N

Isomeric SMILES

CCC(C(=O)NC1=CC=CC=C1C(=O)O)SC2=C(C=CC(=N2)CC(C)C)C#N

InChI

InChI=1S/C21H23N3O3S/c1-4-18(19(25)24-17-8-6-5-7-16(17)21(26)27)28-20-14(12-22)9-10-15(23-20)11-13(2)3/h5-10,13,18H,4,11H2,1-3H3,(H,24,25)(H,26,27)