2-{6-ethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetic acid

• ChemBase ID: 17438
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: c12c(sc(c2)CC)ncn(c1=O)CC(=O)O
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(cn2)CC(=O)O
• InChI: InChI=1S/C10H10N2O3S/c1-2-6-3-7-9(16-6)11-5-12(10(7)15)4-8(13)14/h3,5H,2,4H2,1H3,(H,13,14)
• InChIKey: UFNPEWRDMOINGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04066089
• PubChem SID: 160980745
• PubChem CID: 1670987

CALCULATED PROPERTIES

• Acid pKa: 3.561466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48069552
• LogD (pH = 7.4): -1.8966675
• Log P: 1.3246409
• Molar Refractivity: 59.7267 cm^3
• Polarizability: 21.62162 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false