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

• ChemBase ID: 123755
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C8H6N2O3S/c11-6(12)3-10-4-9-5-1-2-14-7(5)8(10)13/h1-2,4H,3H2,(H,11,12)
• InChIKey: BTEYBHXIMULYQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16290-53-2
• MDL Number: MFCD11641797
• PubChem SID: 162218108
• PubChem CID: 39732423

CALCULATED PROPERTIES

• Acid pKa: 3.2635956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8906353
• LogD (pH = 7.4): -3.096867
• Log P: 0.18302993
• Molar Refractivity: 50.7706 cm^3
• Polarizability: 18.065928 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true