2-[4-(2-pyrimidin-2-ylsulfanylethanoylamino)phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-(2-pyrimidin-2-ylsulfanylethanoylamino)phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[1-oxo-2-(2-pyrimidinylthio)ethyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[[2-(2-pyrimidylthio)acetyl]amino]phenyl]cinchoninic acid Formula: C22H16N4O3S MolecularWeight: 416.45244

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=C(C=C3)NC(=O)CSC4=NC=CC=N4)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=C(C=C3)NC(=O)CSC4=NC=CC=N4)C(=O)O

InChI

InChI=1S/C22H16N4O3S/c27-20(13-30-22-23-10-3-11-24-22)25-15-8-6-14(7-9-15)19-12-17(21(28)29)16-4-1-2-5-18(16)26-19/h1-12H,13H2,(H,25,27)(H,28,29)