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

Systemtic Name: 3-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid Openeye Name: 3-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid CAS Name: 3-[[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 3-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanoylamino]benzoic acid Traditional Name: 3-[2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)thio]butanoylamino]benzoic acid Formula: C25H29N3O3S MolecularWeight: 451.58106

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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)(C)C)C=C2C#N

Isomeric SMILES

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

InChI

InChI=1S/C25H29N3O3S/c1-5-21(22(29)27-19-8-6-7-15(13-19)24(30)31)32-23-17(14-26)11-16-12-18(25(2,3)4)9-10-20(16)28-23/h6-8,11,13,18,21H,5,9-10,12H2,1-4H3,(H,27,29)(H,30,31)