[6-[cyano(naphthalen-2-yl)methyl]-5-ethyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [6-[cyano(naphthalen-2-yl)methyl]-5-ethyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [2-benzylsulfanyl-6-[cyano(2-naphthyl)methyl]-5-ethyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(2-naphthalenyl)methyl]-5-ethyl-2-(phenylmethylthio)-4-pyrimidinyl] ester IUPAC Name: [2-benzylsulfanyl-6-[cyano(naphthalen-2-yl)methyl]-5-ethylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-(benzylthio)-6-[cyano(2-naphthyl)methyl]-5-ethyl-pyrimidin-4-yl] ester Formula: C32H27N3O3S2 MolecularWeight: 565.70508

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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=CC=C3)C(C#N)C4=CC5=CC=CC=C5C=C4

Isomeric SMILES

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SCC3=CC=CC=C3)C(C#N)C4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C32H27N3O3S2/c1-3-28-30(29(20-33)26-16-15-24-11-7-8-12-25(24)19-26)34-32(39-21-23-9-5-4-6-10-23)35-31(28)38-40(36,37)27-17-13-22(2)14-18-27/h4-19,29H,3,21H2,1-2H3