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

Systemtic Name: 2-[4-[2-(3-cyano-6-methyl-pyridin-2-yl)sulfanylethanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[[2-[(3-cyano-6-methyl-2-pyridyl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(3-cyano-6-methyl-2-pyridinyl)thio]-1-oxoethyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[[2-(3-cyano-6-methylpyridin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[[2-[(3-cyano-6-methyl-2-pyridyl)thio]acetyl]amino]phenyl]cinchoninic acid Formula: C25H18N4O3S MolecularWeight: 454.50042

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H18N4O3S/c1-15-6-7-17(13-26)24(27-15)33-14-23(30)28-18-10-8-16(9-11-18)22-12-20(25(31)32)19-4-2-3-5-21(19)29-22/h2-12H,14H2,1H3,(H,28,30)(H,31,32)