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

Systemtic Name: 2-[4-[2-(3-cyano-6-methyl-pyridin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[2-[(3-cyano-6-methyl-2-pyridyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(3-cyano-6-methyl-2-pyridinyl)thio]-1-oxopropyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[2-(3-cyano-6-methylpyridin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[2-[(3-cyano-6-methyl-2-pyridyl)thio]propanoylamino]phenyl]cinchoninic acid Formula: C26H20N4O3S MolecularWeight: 468.527

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=C(C=C1)C#N)SC(C)C(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O

Isomeric SMILES

CC1=NC(=C(C=C1)C#N)SC(C)C(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O

InChI

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