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

Systemtic Name: [6-[cyano(naphthalen-1-yl)methyl]-5-ethyl-2-ethylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [6-[cyano(1-naphthyl)methyl]-5-ethyl-2-ethylsulfanyl-pyrimidin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthalenyl)methyl]-5-ethyl-2-(ethylthio)-4-pyrimidinyl] ester IUPAC Name: [6-[cyano(naphthalen-1-yl)methyl]-5-ethyl-2-ethylsulfanylpyrimidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [6-[cyano(1-naphthyl)methyl]-5-ethyl-2-(ethylthio)pyrimidin-4-yl] ester Formula: C27H25N3O3S2 MolecularWeight: 503.6357

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SCC)C(C#N)C3=CC=CC4=CC=CC=C43

Isomeric SMILES

CCC1=C(N=C(N=C1OS(=O)(=O)C2=CC=C(C=C2)C)SCC)C(C#N)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C27H25N3O3S2/c1-4-21-25(24(17-28)23-12-8-10-19-9-6-7-11-22(19)23)29-27(34-5-2)30-26(21)33-35(31,32)20-15-13-18(3)14-16-20/h6-16,24H,4-5H2,1-3H3