2,3,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 123049
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: c12c(nc(n(c1=O)C)C)sc(c2C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C10H10N2O3S/c1-4-6-8(16-7(4)10(14)15)11-5(2)12(3)9(6)13/h1-3H3,(H,14,15)
• InChIKey: YQHDBNOFPHRZGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 2,3,5-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• PubChem SID: 162217402
• PubChem CID: 3245705

CALCULATED PROPERTIES

• Acid pKa: 3.1676817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0788708
• LogD (pH = 7.4): -2.2071185
• Log P: 1.0205635
• Molar Refractivity: 60.6338 cm^3
• Polarizability: 21.612875 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true