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

• ChemBase ID: 238211
• Molecular Formular: C14H16N2O5S2
• Molecular Mass: 356.41724
• Monoisotopic Mass: 356.05006362
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)CSCCC(=O)O
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CSCCC(=O)O
• InChI: InChI=1S/C14H16N2O5S2/c1-3-21-14(20)11-7(2)10-12(19)15-8(16-13(10)23-11)6-22-5-4-9(17)18/h3-6H2,1-2H3,(H,17,18)(H,15,16,19)
• InChIKey: SBIMPOJDWIZPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06353499
• PubChem SID: 164294121
• PubChem CID: 2473100

CALCULATED PROPERTIES

• Acid pKa: 3.5492277
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0031760451
• LogD (pH = 7.4): -1.4150217
• Log P: 1.9508169
• Molar Refractivity: 88.5682 cm^3
• Polarizability: 32.857147 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.403

Product Information

• Purity: 95%