[6-[cyano(naphthalen-1-yl)methyl]-2-phenacylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[cyano(naphthalen-1-yl)methyl]-2-phenacylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(1-naphthyl)methyl]-2-phenacylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthalenyl)methyl]-2-(phenacylthio)-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(naphthalen-1-yl)methyl]-2-phenacylsulfanylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthyl)methyl]-2-(phenacylthio)pyrimidin-4-yl] ester Formula: C31H23N3O4S2 MolecularWeight: 565.66202

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2)C(C#N)C3=CC=CC4=CC=CC=C43)SCC(=O)C5=CC=CC=C5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2)C(C#N)C3=CC=CC4=CC=CC=C43)SCC(=O)C5=CC=CC=C5

InChI

InChI=1S/C31H23N3O4S2/c1-21-14-16-24(17-15-21)40(36,37)38-30-18-28(27(19-32)26-13-7-11-22-8-5-6-12-25(22)26)33-31(34-30)39-20-29(35)23-9-3-2-4-10-23/h2-18,27H,20H2,1H3