2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid

Systemtic Name: 2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid Openeye Name: 2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid CAS Name: 2-[[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid Traditional Name: 2-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)thio]butanoylamino]benzoic acid Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=CC=C1C(=O)O)SC2=NC3=C(CCCC3)C=C2C#N

Isomeric SMILES

CCC(C(=O)NC1=CC=CC=C1C(=O)O)SC2=NC3=C(CCCC3)C=C2C#N

InChI

InChI=1S/C21H21N3O3S/c1-2-18(19(25)23-17-10-6-4-8-15(17)21(26)27)28-20-14(12-22)11-13-7-3-5-9-16(13)24-20/h4,6,8,10-11,18H,2-3,5,7,9H2,1H3,(H,23,25)(H,26,27)