(6-chloranyl-2-methylsulfanyl-pyrimidin-4-yl)methyl 2-(4-bromophenyl)quinoline-4-carboxylate

Systemtic Name: (6-chloranyl-2-methylsulfanyl-pyrimidin-4-yl)methyl 2-(4-bromophenyl)quinoline-4-carboxylate Openeye Name: (6-chloro-2-methylsulfanyl-pyrimidin-4-yl)methyl 2-(4-bromophenyl)quinoline-4-carboxylate CAS Name: 2-(4-bromophenyl)-4-quinolinecarboxylic acid [6-chloro-2-(methylthio)-4-pyrimidinyl]methyl ester IUPAC Name: (6-chloro-2-methylsulfanylpyrimidin-4-yl)methyl 2-(4-bromophenyl)quinoline-4-carboxylate Traditional Name: 2-(4-bromophenyl)cinchoninic acid [6-chloro-2-(methylthio)pyrimidin-4-yl]methyl ester Formula: C22H15BrClN3O2S MolecularWeight: 500.7954

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=CC(=N1)Cl)COC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)Br

Isomeric SMILES

CSC1=NC(=CC(=N1)Cl)COC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=C(C=C4)Br

InChI

InChI=1S/C22H15BrClN3O2S/c1-30-22-25-15(10-20(24)27-22)12-29-21(28)17-11-19(13-6-8-14(23)9-7-13)26-18-5-3-2-4-16(17)18/h2-11H,12H2,1H3