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

Systemtic Name: [6-[cyano(naphthalen-1-yl)methyl]-2-ethylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(1-naphthyl)methyl]-2-ethylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthalenyl)methyl]-2-(ethylthio)-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(naphthalen-1-yl)methyl]-2-ethylsulfanylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthyl)methyl]-2-(ethylthio)pyrimidin-4-yl] ester Formula: C25H21N3O3S2 MolecularWeight: 475.58254

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NC(=CC(=N1)OS(=O)(=O)C2=CC=C(C=C2)C)C(C#N)C3=CC=CC4=CC=CC=C43

Isomeric SMILES

CCSC1=NC(=CC(=N1)OS(=O)(=O)C2=CC=C(C=C2)C)C(C#N)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C25H21N3O3S2/c1-3-32-25-27-23(22(16-26)21-10-6-8-18-7-4-5-9-20(18)21)15-24(28-25)31-33(29,30)19-13-11-17(2)12-14-19/h4-15,22H,3H2,1-2H3