2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-oxoethyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[[2-[(4,6-dimethylpyrimidin-2-yl)thio]acetyl]amino]phenyl]cinchoninic acid Formula: C24H20N4O3S MolecularWeight: 444.5056

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCC(=O)NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)C

InChI

InChI=1S/C24H20N4O3S/c1-14-11-15(2)26-24(25-14)32-13-22(29)27-17-9-7-16(8-10-17)21-12-19(23(30)31)18-5-3-4-6-20(18)28-21/h3-12H,13H2,1-2H3,(H,27,29)(H,30,31)