2-[4-oxo-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetic acid

• ChemBase ID: 244992
• Molecular Formular: C12H8N2O3S2
• Molecular Mass: 292.33352
• Monoisotopic Mass: 291.99763413
• SMILES: c12c(csc2ncn(c1=O)CC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)c(cs2)c1cccs1
• InChI: InChI=1S/C12H8N2O3S2/c15-9(16)4-14-6-13-11-10(12(14)17)7(5-19-11)8-2-1-3-18-8/h1-3,5-6H,4H2,(H,15,16)
• InChIKey: MSLFKVXEVUPXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-oxo-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetic acid
• IUPAC Traditional name: [4-oxo-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-3-yl]acetic acid
• Synonyms: (4-oxo-5-thien-2-ylthieno[2,3-d]pyrimidin-3(4H)-yl)acetic acid

Database IDs

• MDL Number: MFCD06385030
• PubChem SID: 164300902
• PubChem CID: 2608751

CALCULATED PROPERTIES

• Acid pKa: 3.6580794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.043895744
• LogD (pH = 7.4): -1.5253676
• Log P: 1.7972125
• Molar Refractivity: 72.1725 cm^3
• Polarizability: 27.563734 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.925

Product Information

• Purity: 95%