2-{[6-(ethoxycarbonyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl]methanesulfonyl}acetic acid

• ChemBase ID: 233972
• Molecular Formular: C13H14N2O7S2
• Molecular Mass: 374.38946
• Monoisotopic Mass: 374.0242428
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)CS(=O)(=O)CC(=O)O
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C13H14N2O7S2/c1-3-22-13(19)10-6(2)9-11(18)14-7(15-12(9)23-10)4-24(20,21)5-8(16)17/h3-5H2,1-2H3,(H,16,17)(H,14,15,18)
• InChIKey: CBRVVMSHCCIUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(ethoxycarbonyl)-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl]methanesulfonyl}acetic acid
• IUPAC Traditional name: [6-(ethoxycarbonyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methanesulfonylacetic acid
• Synonyms: ({[6-(ethoxycarbonyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]methyl}sulfonyl)acetic acid

Database IDs

• MDL Number: MFCD05261911
• PubChem SID: 164289882
• PubChem CID: 2077652

CALCULATED PROPERTIES

• Acid pKa: 2.9482596
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9920942
• LogD (pH = 7.4): -2.9695585
• Log P: 0.51750004
• Molar Refractivity: 84.8153 cm^3
• Polarizability: 32.323895 Å^3
• Polar Surface Area: 139.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): -0.426

Product Information

• Purity: 95%