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

• ChemBase ID: 233064
• Molecular Formular: C13H14N2O5S2
• Molecular Mass: 342.39066
• Monoisotopic Mass: 342.03441356
• SMILES: c12c(sc(c1C)C(=O)OCC)nc([nH]c2=O)CSCC(=O)O
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CSCC(=O)O
• InChI: InChI=1S/C13H14N2O5S2/c1-3-20-13(19)10-6(2)9-11(18)14-7(15-12(9)22-10)4-21-5-8(16)17/h3-5H2,1-2H3,(H,16,17)(H,14,15,18)
• InChIKey: ONTNGYYKHQRYMK-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]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[6-(ethoxycarbonyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl}sulfanyl)acetic acid
• Synonyms: ({[6-(ethoxycarbonyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]methyl}thio)acetic acid

Database IDs

• MDL Number: MFCD04633424
• PubChem SID: 164288974
• PubChem CID: 2416529

CALCULATED PROPERTIES

• Acid pKa: 3.3337944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6495606
• LogD (pH = 7.4): -1.9182874
• Log P: 1.5062482
• Molar Refractivity: 83.9672 cm^3
• Polarizability: 31.043322 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.074

Product Information

• Purity: 95%