3,5,6-Trimethyl-thieno[2,3-d]pyrimidin-4(3H)-one

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Thienopyrimidine derivatives are important heterocyclic compounds with diverse biological activities.
• Understanding the crystal structure of novel thienopyrimidine compounds is crucial for drug design and materials development.

Purpose of the Study:

• To determine and analyze the crystal structure of the title compound, C(9)H(10)N(2)OS.
• To investigate the intermolecular interactions governing the crystal packing of this thienopyrimidine derivative.

Main Methods:

• Single-crystal X-ray diffraction was employed to elucidate the three-dimensional molecular structure.
• Analysis of the crystal packing involved identifying hydrogen bonds and pi-pi stacking interactions.

Main Results:

• The thienopyrimidine ring system in the title compound was found to be almost planar, with a maximum deviation of 0.0318(13) Å for the sulfur atom.
• Crystal packing is characterized by C-H⋯O hydrogen bonds.
• π-π stacking interactions were observed between inversion-related molecular pairs, with a centroid-centroid distance of 3.530(3) Å.

Conclusions:

• The structural analysis provides fundamental insights into the solid-state behavior of this thienopyrimidine derivative.
• The observed intermolecular interactions are key factors influencing the compound's physical properties and potential applications.