2-[4-[2-(3-cyano-5-methyl-6-phenyl-pyridin-2-yl)sulfanylethanoylamino]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-[2-(3-cyano-5-methyl-6-phenyl-pyridin-2-yl)sulfanylethanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[[2-[(3-cyano-5-methyl-6-phenyl-2-pyridyl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(3-cyano-5-methyl-6-phenyl-2-pyridinyl)thio]-1-oxoethyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[[2-(3-cyano-5-methyl-6-phenylpyridin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[[2-[(3-cyano-5-methyl-6-phenyl-2-pyridyl)thio]acetyl]amino]phenyl]cinchoninic acid Formula: C31H22N4O3S MolecularWeight: 530.59638

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C(C(=C1)C#N)SCC(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)C5=CC=CC=C5

Isomeric SMILES

CC1=C(N=C(C(=C1)C#N)SCC(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)C5=CC=CC=C5

InChI

InChI=1S/C31H22N4O3S/c1-19-15-22(17-32)30(35-29(19)21-7-3-2-4-8-21)39-18-28(36)33-23-13-11-20(12-14-23)27-16-25(31(37)38)24-9-5-6-10-26(24)34-27/h2-16H,18H2,1H3,(H,33,36)(H,37,38)