4-[2-[(3-cyano-7,7-dimethyl-5-oxidanylidene-6,8-dihydroquinolin-2-yl)sulfanyl]ethanoylamino]benzoic acid

Systemtic Name: 4-[2-[(3-cyano-7,7-dimethyl-5-oxidanylidene-6,8-dihydroquinolin-2-yl)sulfanyl]ethanoylamino]benzoic acid Openeye Name: 4-[[2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]benzoic acid CAS Name: 4-[[2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 4-[[2-[(3-cyano-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]acetyl]amino]benzoic acid Traditional Name: 4-[[2-[(3-cyano-5-keto-7,7-dimethyl-6,8-dihydroquinolin-2-yl)thio]acetyl]amino]benzoic acid Formula: C21H19N3O4S MolecularWeight: 409.45826

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2=C(C=C(C(=N2)SCC(=O)NC3=CC=C(C=C3)C(=O)O)C#N)C(=O)C1)C

Isomeric SMILES

CC1(CC2=C(C=C(C(=N2)SCC(=O)NC3=CC=C(C=C3)C(=O)O)C#N)C(=O)C1)C

InChI

InChI=1S/C21H19N3O4S/c1-21(2)8-16-15(17(25)9-21)7-13(10-22)19(24-16)29-11-18(26)23-14-5-3-12(4-6-14)20(27)28/h3-7H,8-9,11H2,1-2H3,(H,23,26)(H,27,28)