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

Systemtic Name: 2-[4-[2-(3-cyano-4,6-dimethyl-pyridin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridyl)sulfanyl]propanoylamino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]-1-oxopropyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridyl)thio]propanoylamino]phenyl]cinchoninic acid Formula: C27H22N4O3S MolecularWeight: 482.55358

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H22N4O3S/c1-15-12-16(2)29-26(22(15)14-28)35-17(3)25(32)30-19-10-8-18(9-11-19)24-13-21(27(33)34)20-6-4-5-7-23(20)31-24/h4-13,17H,1-3H3,(H,30,32)(H,33,34)