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

Systemtic Name: 4-[2-(3-cyano-4,5,6-trimethyl-pyridin-2-yl)sulfanylbutanoylamino]benzoic acid Openeye Name: 4-[2-[(3-cyano-4,5,6-trimethyl-2-pyridyl)sulfanyl]butanoylamino]benzoic acid CAS Name: 4-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 4-[2-(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanylbutanoylamino]benzoic acid Traditional Name: 4-[2-[(3-cyano-4,5,6-trimethyl-2-pyridyl)thio]butanoylamino]benzoic acid Formula: C20H21N3O3S MolecularWeight: 383.46404

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O3S/c1-5-17(18(24)23-15-8-6-14(7-9-15)20(25)26)27-19-16(10-21)12(3)11(2)13(4)22-19/h6-9,17H,5H2,1-4H3,(H,23,24)(H,25,26)