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

Systemtic Name: 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-[(4,6-dimethyl-2-pyrimidinyl)thio]-1-oxopropyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[2-[(4,6-dimethylpyrimidin-2-yl)thio]propanoylamino]phenyl]cinchoninic acid Formula: C25H22N4O3S MolecularWeight: 458.53218

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H22N4O3S/c1-14-12-15(2)27-25(26-14)33-16(3)23(30)28-18-10-8-17(9-11-18)22-13-20(24(31)32)19-6-4-5-7-21(19)29-22/h4-13,16H,1-3H3,(H,28,30)(H,31,32)