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

Systemtic Name: 2-[4-[2-(3-cyano-4,6-dimethyl-pyridin-2-yl)sulfanylethanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[[2-[(3-cyano-4,6-dimethyl-2-pyridyl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-1-oxoethyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[[2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[[2-[(3-cyano-4,6-dimethyl-2-pyridyl)thio]acetyl]amino]phenyl]cinchoninic acid Formula: C26H20N4O3S MolecularWeight: 468.527

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=C1C#N)SCC(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)C

Isomeric SMILES

CC1=CC(=NC(=C1C#N)SCC(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)C

InChI

InChI=1S/C26H20N4O3S/c1-15-11-16(2)28-25(21(15)13-27)34-14-24(31)29-18-9-7-17(8-10-18)23-12-20(26(32)33)19-5-3-4-6-22(19)30-23/h3-12H,14H2,1-2H3,(H,29,31)(H,32,33)