[4-[[6-phenyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 4-chloranyl-3-nitro-benzoate

Systemtic Name: [4-[[6-phenyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl]amino]phenyl] 4-chloranyl-3-nitro-benzoate Openeye Name: [4-[(2-benzylsulfanyl-6-phenyl-pyrimidin-4-yl)amino]phenyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [4-[[6-phenyl-2-(phenylmethylthio)-4-pyrimidinyl]amino]phenyl] ester IUPAC Name: [4-[(2-benzylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [4-[[2-(benzylthio)-6-phenyl-pyrimidin-4-yl]amino]phenyl] ester Formula: C30H21ClN4O4S MolecularWeight: 569.03014

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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(=C(C=C4)Cl)[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(=C(C=C4)Cl)[N+](=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C30H21ClN4O4S/c31-25-16-11-22(17-27(25)35(37)38)29(36)39-24-14-12-23(13-15-24)32-28-18-26(21-9-5-2-6-10-21)33-30(34-28)40-19-20-7-3-1-4-8-20/h1-18H,19H2,(H,32,33,34)