4-[2-(4-methylquinolin-2-yl)sulfanylbutanoylamino]benzoic acid

Systemtic Name: 4-[2-(4-methylquinolin-2-yl)sulfanylbutanoylamino]benzoic acid Openeye Name: 4-[2-[(4-methyl-2-quinolyl)sulfanyl]butanoylamino]benzoic acid CAS Name: 4-[[2-[(4-methyl-2-quinolinyl)thio]-1-oxobutyl]amino]benzoic acid IUPAC Name: 4-[2-(4-methylquinolin-2-yl)sulfanylbutanoylamino]benzoic acid Traditional Name: 4-[2-[(4-methyl-2-quinolyl)thio]butanoylamino]benzoic acid Formula: C21H20N2O3S MolecularWeight: 380.4601

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=C(C=C1)C(=O)O)SC2=NC3=CC=CC=C3C(=C2)C

Isomeric SMILES

CCC(C(=O)NC1=CC=C(C=C1)C(=O)O)SC2=NC3=CC=CC=C3C(=C2)C

InChI

InChI=1S/C21H20N2O3S/c1-3-18(20(24)22-15-10-8-14(9-11-15)21(25)26)27-19-12-13(2)16-6-4-5-7-17(16)23-19/h4-12,18H,3H2,1-2H3,(H,22,24)(H,25,26)