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

• ChemBase ID: 251952
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: c12c(=O)n(cnc1scc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C9H8N2O3S/c12-7(13)1-3-11-5-10-8-6(9(11)14)2-4-15-8/h2,4-5H,1,3H2,(H,12,13)
• InChIKey: NUBXMHYBTKAZCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802014
• PubChem SID: 164307862
• PubChem CID: 25323320

CALCULATED PROPERTIES

• Acid pKa: 3.8627043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1222564
• LogD (pH = 7.4): -2.6656492
• Log P: 0.25498885
• Molar Refractivity: 54.8458 cm^3
• Polarizability: 19.881575 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.219

Product Information

• Purity: 95%