Regioselective sulfonylation and N- to O-sulfonyl migration of quinazolin-4(3H)-ones and analogous thienopyrimidin-4(3H)-ones

J Org Chem. 2013 Sep 20;78(18):8966-79. doi: 10.1021/jo4010876. Epub 2013 Aug 29.

Abstract

The sulfonylation of quinazolin-4(3H)-ones and related tetrahydrobenzothieno[2,3-d]pyrimidin-4(3H)-ones with mesyl, tosyl, and p-cyanobenzenesulfonyl chloride was studied. A hydrogen substituent at 2-position directed the sulfonyl group to the N-3 position, while alkylsulfanyl or amino substituents led to sulfonylation of the carbonyl oxygen. The latter effect was attributed to steric influence and the positive mesomeric effect of the 2-substituent. An access to N-sulfonylated 2-substituted regioisomers was established. An unexpected 1,3-sulfonyl migration was observed and further analyzed. This process occurred as an intramolecular N- to O-shift as verified by kinetic and crossover experiments.

MeSH terms

  • Molecular Structure
  • Pyrimidinones / chemistry*
  • Quinazolinones / chemistry*
  • Stereoisomerism
  • Sulfhydryl Compounds / chemical synthesis*
  • Sulfhydryl Compounds / chemistry

Substances

  • Pyrimidinones
  • Quinazolinones
  • Sulfhydryl Compounds
  • tetrahydrobenzothieno(2,3-d)pyrimidin-4(3H)-one