5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 123704
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c12c(c(c(s1)C)C)c(=O)[nH]cn2
• Canonical SMILES: Cc1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C8H8N2OS/c1-4-5(2)12-8-6(4)7(11)9-3-10-8/h3H,1-2H3,(H,9,10,11)
• InChIKey: QAFMGDDXMIKGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one; 5,6-Dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 18593-44-7
• MDL Number: MFCD00463622
• PubChem SID: 162218057
• PubChem CID: 403053

CALCULATED PROPERTIES

• Acid pKa: 9.850504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8300287
• LogD (pH = 7.4): 1.8291357
• Log P: 1.8304619
• Molar Refractivity: 49.2626 cm^3
• Polarizability: 17.238361 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.072

Product Information

• Purity: 95%