2-[6-(methoxycarbonyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-5-yl]acetic acid

• ChemBase ID: 249672
• Molecular Formular: C10H8N2O5S
• Molecular Mass: 268.24592
• Monoisotopic Mass: 268.01539237
• SMILES: c12c(c(c(s1)C(=O)OC)CC(=O)O)c(=O)[nH]cn2
• Canonical SMILES: COC(=O)c1sc2c(c1CC(=O)O)c(=O)[nH]cn2
• InChI: InChI=1S/C10H8N2O5S/c1-17-10(16)7-4(2-5(13)14)6-8(15)11-3-12-9(6)18-7/h3H,2H2,1H3,(H,13,14)(H,11,12,15)
• InChIKey: PXMNTIAWLXKDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(methoxycarbonyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-5-yl]acetic acid
• IUPAC Traditional name: [6-(methoxycarbonyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]acetic acid
• Synonyms: [6-(methoxycarbonyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl]acetic acid

Database IDs

• MDL Number: MFCD07312765
• PubChem SID: 164305582
• PubChem CID: 4962580

CALCULATED PROPERTIES

• Acid pKa: 3.2325358
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8081877
• LogD (pH = 7.4): -2.997478
• Log P: 0.33881408
• Molar Refractivity: 62.2821 cm^3
• Polarizability: 22.629637 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.573

Product Information

• Purity: 95%