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

• ChemBase ID: 234129
• Molecular Formular: C12H14N2O3S2
• Molecular Mass: 298.38116
• Monoisotopic Mass: 298.04458432
• SMILES: c12c(c(=O)[nH]c(n1)CSC(C(=O)O)C)c(c(s2)C)C
• Canonical SMILES: CC(C(=O)O)SCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C12H14N2O3S2/c1-5-6(2)19-11-9(5)10(15)13-8(14-11)4-18-7(3)12(16)17/h7H,4H2,1-3H3,(H,16,17)(H,13,14,15)
• InChIKey: XNKLDESMLLWUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262732
• PubChem SID: 164290039
• PubChem CID: 3742185

CALCULATED PROPERTIES

• Acid pKa: 3.8267853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.51392543
• LogD (pH = 7.4): -1.0407515
• Log P: 2.0030646
• Molar Refractivity: 76.9594 cm^3
• Polarizability: 28.250555 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%