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

• ChemBase ID: 280091
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: c12c(sc(c2CC)C)nc([nH]c1=O)COCC(=O)O
• Canonical SMILES: CCc1c(C)sc2c1c(=O)[nH]c(n2)COCC(=O)O
• InChI: InChI=1S/C12H14N2O4S/c1-3-7-6(2)19-12-10(7)11(17)13-8(14-12)4-18-5-9(15)16/h3-5H2,1-2H3,(H,15,16)(H,13,14,17)
• InChIKey: OUMWJNPIBYBDKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13342403
• PubChem SID: 180665622
• PubChem CID: 54595348

CALCULATED PROPERTIES

• Acid pKa: 3.3774946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49142364
• LogD (pH = 7.4): -1.7907602
• Log P: 1.4574239
• Molar Refractivity: 70.8921 cm^3
• Polarizability: 25.934525 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.285

Product Information

• Purity: 95%