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

Systemtic Name: 4-chloranyl-3-[2-[3-cyano-6-(2-methylpropyl)pyridin-2-yl]sulfanylbutanoylamino]benzoic acid Openeye Name: 4-chloro-3-[2-[(3-cyano-6-isobutyl-2-pyridyl)sulfanyl]butanoylamino]benzoic acid CAS Name: 4-chloro-3-[[2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 4-chloro-3-[2-[3-cyano-6-(2-methylpropyl)pyridin-2-yl]sulfanylbutanoylamino]benzoic acid Traditional Name: 4-chloro-3-[2-[(3-cyano-6-isobutyl-2-pyridyl)thio]butanoylamino]benzoic acid Formula: C21H22ClN3O3S MolecularWeight: 431.93568

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22ClN3O3S/c1-4-18(19(26)25-17-10-13(21(27)28)6-8-16(17)22)29-20-14(11-23)5-7-15(24-20)9-12(2)3/h5-8,10,12,18H,4,9H2,1-3H3,(H,25,26)(H,27,28)