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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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