[4-[[6-phenyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 3-nitrobenzoate

Systemtic Name: [4-[[6-phenyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 3-nitrobenzoate Openeye Name: [4-[(2-benzylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [4-[[6-phenyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [4-[(2-benzylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [4-[[2-(benzylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C30H22N4O4S MolecularWeight: 534.58508

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=NC(=CC(=N2)NC3=CC=C(C=C3)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-])C5=CC=CC=C5

Isomeric SMILES

C1=CC=C(C=C1)CSC2=NC(=CC(=N2)NC3=CC=C(C=C3)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C30H22N4O4S/c35-29(23-12-7-13-25(18-23)34(36)37)38-26-16-14-24(15-17-26)31-28-19-27(22-10-5-2-6-11-22)32-30(33-28)39-20-21-8-3-1-4-9-21/h1-19H,20H2,(H,31,32,33)