2-[4-[2-(3-cyano-4,5,6-trimethyl-pyridin-2-yl)sulfanylethanoylamino]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-[2-(3-cyano-4,5,6-trimethyl-pyridin-2-yl)sulfanylethanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridyl)sulfanyl]acetyl]amino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)thio]-1-oxoethyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[[2-(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridyl)thio]acetyl]amino]phenyl]cinchoninic acid Formula: C27H22N4O3S MolecularWeight: 482.55358

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H22N4O3S/c1-15-16(2)22(13-28)26(29-17(15)3)35-14-25(32)30-19-10-8-18(9-11-19)24-12-21(27(33)34)20-6-4-5-7-23(20)31-24/h4-12H,14H2,1-3H3,(H,30,32)(H,33,34)