[3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-pyrrol-1-ylbenzoate

Systemtic Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-pyrrol-1-ylbenzoate Openeye Name: [3-[(2-methylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-pyrrol-1-ylbenzoate CAS Name: 4-(1-pyrrolyl)benzoic acid [3-[[2-(methylthio)-6-phenyl-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [3-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 4-pyrrol-1-ylbenzoate Traditional Name: 4-pyrrol-1-ylbenzoic acid [3-[[2-(methylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C28H22N4O2S MolecularWeight: 478.56488

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC(=CC(=N1)NC2=CC(=CC=C2)OC(=O)C3=CC=C(C=C3)N4C=CC=C4)C5=CC=CC=C5

Isomeric SMILES

CSC1=NC(=CC(=N1)NC2=CC(=CC=C2)OC(=O)C3=CC=C(C=C3)N4C=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C28H22N4O2S/c1-35-28-30-25(20-8-3-2-4-9-20)19-26(31-28)29-22-10-7-11-24(18-22)34-27(33)21-12-14-23(15-13-21)32-16-5-6-17-32/h2-19H,1H3,(H,29,30,31)