[6-[cyano(phenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[cyano(phenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(phenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylthio]-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(phenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(phenyl)methyl]-5-ethyl-2-[(4-nitrobenzyl)thio]pyrimidin-4-yl] ester Formula: C28H24N4O5S2 MolecularWeight: 560.64396

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SCC3=CC=C(C=C3)[N+](=O)[O-])C(C#N)C4=CC=CC=C4

Isomeric SMILES

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SCC3=CC=C(C=C3)[N+](=O)[O-])C(C#N)C4=CC=CC=C4

InChI

InChI=1S/C28H24N4O5S2/c1-3-24-26(25(17-29)21-7-5-4-6-8-21)30-28(38-18-20-11-13-22(14-12-20)32(33)34)31-27(24)37-39(35,36)23-15-9-19(2)10-16-23/h4-16,25H,3,18H2,1-2H3