2-{2,5,6-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetic acid

• ChemBase ID: 18176
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c12c(nc(n(c1=O)CC(=O)O)C)sc(c2C)C
• Canonical SMILES: Cc1nc2sc(c(c2c(=O)n1CC(=O)O)C)C
• InChI: InChI=1S/C11H12N2O3S/c1-5-6(2)17-10-9(5)11(16)13(4-8(14)15)7(3)12-10/h4H2,1-3H3,(H,14,15)
• InChIKey: VGPMSABUFXSOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,5,6-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetic acid
• IUPAC Traditional name: {2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl}acetic acid
• Synonyms: (2,5,6-Trimethyl-4-oxo-4H-thieno[2,3-d]pyrimidin-3-yl)-acetic acid

Database IDs

• MDL Number: MFCD03030493
• PubChem SID: 160981483
• PubChem CID: 6483871

CALCULATED PROPERTIES

• Acid pKa: 3.8004813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12913565
• LogD (pH = 7.4): -1.6851597
• Log P: 1.4783399
• Molar Refractivity: 64.7344 cm^3
• Polarizability: 23.360775 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false