2-[4-[(2-phenyl-2-pyrimidin-2-ylsulfanyl-ethanoyl)amino]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-[(2-phenyl-2-pyrimidin-2-ylsulfanyl-ethanoyl)amino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[(2-phenyl-2-pyrimidin-2-ylsulfanyl-acetyl)amino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[1-oxo-2-phenyl-2-(2-pyrimidinylthio)ethyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[(2-phenyl-2-pyrimidin-2-ylsulfanylacetyl)amino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[[2-phenyl-2-(2-pyrimidylthio)acetyl]amino]phenyl]cinchoninic acid Formula: C28H20N4O3S MolecularWeight: 492.5484

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(C(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)SC5=NC=CC=N5

Isomeric SMILES

C1=CC=C(C=C1)C(C(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)SC5=NC=CC=N5

InChI

InChI=1S/C28H20N4O3S/c33-26(25(19-7-2-1-3-8-19)36-28-29-15-6-16-30-28)31-20-13-11-18(12-14-20)24-17-22(27(34)35)21-9-4-5-10-23(21)32-24/h1-17,25H,(H,31,33)(H,34,35)