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

Systemtic Name: 2-[4-(2-pyrimidin-2-ylsulfanylpropanoylamino)phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-(2-pyrimidin-2-ylsulfanylpropanoylamino)phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[1-oxo-2-(2-pyrimidinylthio)propyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-(2-pyrimidin-2-ylsulfanylpropanoylamino)phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[2-(2-pyrimidylthio)propanoylamino]phenyl]cinchoninic acid Formula: C23H18N4O3S MolecularWeight: 430.47902

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O)SC4=NC=CC=N4

Isomeric SMILES

CC(C(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O)SC4=NC=CC=N4

InChI

InChI=1S/C23H18N4O3S/c1-14(31-23-24-11-4-12-25-23)21(28)26-16-9-7-15(8-10-16)20-13-18(22(29)30)17-5-2-3-6-19(17)27-20/h2-14H,1H3,(H,26,28)(H,29,30)