2-{[5,6-dimethyl-4-oxo-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 231105
• Molecular Formular: C13H14N2O3S2
• Molecular Mass: 310.39186
• Monoisotopic Mass: 310.04458432
• SMILES: c12c(nc(n(c1=O)CC=C)SCC(=O)O)sc(c2C)C
• Canonical SMILES: C=CCn1c(SCC(=O)O)nc2c(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C13H14N2O3S2/c1-4-5-15-12(18)10-7(2)8(3)20-11(10)14-13(15)19-6-9(16)17/h4H,1,5-6H2,2-3H3,(H,16,17)
• InChIKey: XWUAOPITKYYSAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5,6-dimethyl-4-oxo-3-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5,6-dimethyl-4-oxo-3-(prop-2-en-1-yl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid
• Synonyms: (3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD03678590
• PubChem SID: 164287015
• PubChem CID: 763320

CALCULATED PROPERTIES

• Acid pKa: 4.151367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9998507
• LogD (pH = 7.4): 0.3021373
• Log P: 3.2525811
• Molar Refractivity: 81.964 cm^3
• Polarizability: 29.848238 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.365

Product Information

• Purity: 95%