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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC(=C(C=C1)C#N)SCC(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O

Isomeric SMILES

CCCC1=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/c1-2-5-19-13-10-18(15-28)26(30-19)35-16-25(32)29-20-11-8-17(9-12-20)24-14-22(27(33)34)21-6-3-4-7-23(21)31-24/h3-4,6-14H,2,5,16H2,1H3,(H,29,32)(H,33,34)