[3-[[5-ethoxycarbonyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 2-phenylquinoline-4-carboxylate

Systemtic Name: [3-[[5-ethoxycarbonyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 2-phenylquinoline-4-carboxylate Openeye Name: [3-[(2-benzylsulfanyl-5-ethoxycarbonyl-pyrimidin-4-yl)amino]phenyl] 2-phenylquinoline-4-carboxylate CAS Name: 2-phenyl-4-quinolinecarboxylic acid [3-[[5-ethoxycarbonyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-benzylsulfanyl-5-ethoxycarbonylpyrimidin-4-yl)amino]phenyl] 2-phenylquinoline-4-carboxylate Traditional Name: 2-phenylcinchoninic acid [3-[[2-(benzylthio)-5-carbethoxy-pyrimidin-4-yl]amino]phenyl] ester Formula: C36H28N4O4S MolecularWeight: 612.69692

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(N=C1NC2=CC(=CC=C2)OC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5)SCC6=CC=CC=C6

Isomeric SMILES

CCOC(=O)C1=CN=C(N=C1NC2=CC(=CC=C2)OC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5)SCC6=CC=CC=C6

InChI

InChI=1S/C36H28N4O4S/c1-2-43-34(41)30-22-37-36(45-23-24-12-5-3-6-13-24)40-33(30)38-26-16-11-17-27(20-26)44-35(42)29-21-32(25-14-7-4-8-15-25)39-31-19-10-9-18-28(29)31/h3-22H,2,23H2,1H3,(H,37,38,40)