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

Systemtic Name: [6-[cyano(naphthalen-1-yl)methyl]-2-cyclopentylsulfanyl-5-methyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(1-naphthyl)methyl]-2-cyclopentylsulfanyl-5-methyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthalenyl)methyl]-2-(cyclopentylthio)-5-methyl-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(naphthalen-1-yl)methyl]-2-cyclopentylsulfanyl-5-methylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthyl)methyl]-2-(cyclopentylthio)-5-methyl-pyrimidin-4-yl] ester Formula: C29H27N3O3S2 MolecularWeight: 529.67298

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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)SC5CCCC5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=NC(=NC(=C2C)C(C#N)C3=CC=CC4=CC=CC=C43)SC5CCCC5

InChI

InChI=1S/C29H27N3O3S2/c1-19-14-16-23(17-15-19)37(33,34)35-28-20(2)27(31-29(32-28)36-22-10-4-5-11-22)26(18-30)25-13-7-9-21-8-3-6-12-24(21)25/h3,6-9,12-17,22,26H,4-5,10-11H2,1-2H3