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

Systemtic Name: [6-[cyano(naphthalen-1-yl)methyl]-5-ethyl-2-(phenylmethylsulfanyl)pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [2-benzylsulfanyl-6-[cyano(1-naphthyl)methyl]-5-ethyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthalenyl)methyl]-5-ethyl-2-(phenylmethylthio)-4-pyrimidinyl] ester IUPAC Name: [2-benzylsulfanyl-6-[cyano(naphthalen-1-yl)methyl]-5-ethylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-(benzylthio)-6-[cyano(1-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=CC=CC5=CC=CC=C54

Isomeric SMILES

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SCC3=CC=CC=C3)C(C#N)C4=CC=CC5=CC=CC=C54

InChI

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