2-chloranyl-5-[2-(3-cyano-4,5,6-trimethyl-pyridin-2-yl)sulfanylbutanoylamino]benzoic acid

Systemtic Name: 2-chloranyl-5-[2-(3-cyano-4,5,6-trimethyl-pyridin-2-yl)sulfanylbutanoylamino]benzoic acid Openeye Name: 2-chloro-5-[2-[(3-cyano-4,5,6-trimethyl-2-pyridyl)sulfanyl]butanoylamino]benzoic acid CAS Name: 2-chloro-5-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 2-chloro-5-[2-(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanylbutanoylamino]benzoic acid Traditional Name: 2-chloro-5-[2-[(3-cyano-4,5,6-trimethyl-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=NC(=C(C(=C2C#N)C)C)C

Isomeric SMILES

CCC(C(=O)NC1=CC(=C(C=C1)Cl)C(=O)O)SC2=NC(=C(C(=C2C#N)C)C)C

InChI

InChI=1S/C20H20ClN3O3S/c1-5-17(28-19-15(9-22)11(3)10(2)12(4)23-19)18(25)24-13-6-7-16(21)14(8-13)20(26)27/h6-8,17H,5H2,1-4H3,(H,24,25)(H,26,27)