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

Systemtic Name: 2-[4-[2-(3-cyano-6-propan-2-yl-pyridin-2-yl)sulfanylethanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[[2-[(3-cyano-6-isopropyl-2-pyridyl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(3-cyano-6-propan-2-yl-2-pyridinyl)thio]-1-oxoethyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[[2-(3-cyano-6-propan-2-ylpyridin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[[2-[(3-cyano-6-isopropyl-2-pyridyl)thio]acetyl]amino]phenyl]cinchoninic acid Formula: C27H22N4O3S MolecularWeight: 482.55358

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C)C1=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/C27H22N4O3S/c1-16(2)22-12-9-18(14-28)26(31-22)35-15-25(32)29-19-10-7-17(8-11-19)24-13-21(27(33)34)20-5-3-4-6-23(20)30-24/h3-13,16H,15H2,1-2H3,(H,29,32)(H,33,34)