2-[4-[[2-(3-cyano-6-methyl-pyridin-2-yl)sulfanyl-2-phenyl-ethanoyl]amino]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-[[2-(3-cyano-6-methyl-pyridin-2-yl)sulfanyl-2-phenyl-ethanoyl]amino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[[2-[(3-cyano-6-methyl-2-pyridyl)sulfanyl]-2-phenyl-acetyl]amino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(3-cyano-6-methyl-2-pyridinyl)thio]-1-oxo-2-phenylethyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[[2-(3-cyano-6-methylpyridin-2-yl)sulfanyl-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[[2-[(3-cyano-6-methyl-2-pyridyl)thio]-2-phenyl-acetyl]amino]phenyl]cinchoninic acid Formula: C31H22N4O3S MolecularWeight: 530.59638

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=C(C=C1)C#N)SC(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)C4=NC5=CC=CC=C5C(=C4)C(=O)O

Isomeric SMILES

CC1=NC(=C(C=C1)C#N)SC(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)C4=NC5=CC=CC=C5C(=C4)C(=O)O

InChI

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