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

Systemtic Name: 3-[2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid Openeye Name: 3-[2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid CAS Name: 3-[[2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 3-[2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid Traditional Name: 3-[2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)thio]butanoylamino]benzoic acid Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23N3O3S/c1-3-19(20(26)24-17-6-4-5-14(11-17)22(27)28)29-21-16(12-23)10-15-9-13(2)7-8-18(15)25-21/h4-6,10-11,13,19H,3,7-9H2,1-2H3,(H,24,26)(H,27,28)