4-[2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid

Systemtic Name: 4-[2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid Openeye Name: 4-[2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid CAS Name: 4-[[2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 4-[2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid Traditional Name: 4-[2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)thio]butanoylamino]benzoic acid Formula: C27H25N3O3S MolecularWeight: 471.5707

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=C(C=C1)C(=O)O)SC2=NC3=C(CC(CC3)C4=CC=CC=C4)C=C2C#N

Isomeric SMILES

CCC(C(=O)NC1=CC=C(C=C1)C(=O)O)SC2=NC3=C(CC(CC3)C4=CC=CC=C4)C=C2C#N

InChI

InChI=1S/C27H25N3O3S/c1-2-24(25(31)29-22-11-8-18(9-12-22)27(32)33)34-26-21(16-28)15-20-14-19(10-13-23(20)30-26)17-6-4-3-5-7-17/h3-9,11-12,15,19,24H,2,10,13-14H2,1H3,(H,29,31)(H,32,33)