2-chloranyl-5-[2-(3-cyano-6-propan-2-yl-pyridin-2-yl)sulfanylbutanoylamino]benzoic acid

Systemtic Name: 2-chloranyl-5-[2-(3-cyano-6-propan-2-yl-pyridin-2-yl)sulfanylbutanoylamino]benzoic acid Openeye Name: 2-chloro-5-[2-[(3-cyano-6-isopropyl-2-pyridyl)sulfanyl]butanoylamino]benzoic acid CAS Name: 2-chloro-5-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 2-chloro-5-[2-(3-cyano-6-propan-2-ylpyridin-2-yl)sulfanylbutanoylamino]benzoic acid Traditional Name: 2-chloro-5-[2-[(3-cyano-6-isopropyl-2-pyridyl)thio]butanoylamino]benzoic acid Formula: C20H20ClN3O3S MolecularWeight: 417.9091

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20ClN3O3S/c1-4-17(28-19-12(10-22)5-8-16(24-19)11(2)3)18(25)23-13-6-7-15(21)14(9-13)20(26)27/h5-9,11,17H,4H2,1-3H3,(H,23,25)(H,26,27)