[6-[cyano(naphthalen-1-yl)methyl]-5-methyl-2-phenacylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[cyano(naphthalen-1-yl)methyl]-5-methyl-2-phenacylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(1-naphthyl)methyl]-5-methyl-2-phenacylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthalenyl)methyl]-5-methyl-2-(phenacylthio)-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(naphthalen-1-yl)methyl]-5-methyl-2-phenacylsulfanylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthyl)methyl]-5-methyl-2-(phenacylthio)pyrimidin-4-yl] ester Formula: C32H25N3O4S2 MolecularWeight: 579.6886

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2C)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(=C2C)C(C#N)C3=CC=CC4=CC=CC=C43)SCC(=O)C5=CC=CC=C5

InChI

InChI=1S/C32H25N3O4S2/c1-21-15-17-25(18-16-21)41(37,38)39-31-22(2)30(28(19-33)27-14-8-12-23-9-6-7-13-26(23)27)34-32(35-31)40-20-29(36)24-10-4-3-5-11-24/h3-18,28H,20H2,1-2H3