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

• ChemBase ID: 236852
• Molecular Formular: C13H10N2O3S2
• Molecular Mass: 306.3601
• Monoisotopic Mass: 306.01328419
• SMILES: c12c(nc(n(c1=O)CC(=O)O)C)scc2c1sccc1
• Canonical SMILES: OC(=O)Cn1c(C)nc2c(c1=O)c(cs2)c1cccs1
• InChI: InChI=1S/C13H10N2O3S2/c1-7-14-12-11(13(18)15(7)5-10(16)17)8(6-20-12)9-3-2-4-19-9/h2-4,6H,5H2,1H3,(H,16,17)
• InChIKey: QFZUVSPWUVXHMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358052
• PubChem SID: 164292762
• PubChem CID: 2513473

CALCULATED PROPERTIES

• Acid pKa: 3.751559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.093862675
• LogD (pH = 7.4): -1.4393889
• Log P: 1.8459111
• Molar Refractivity: 76.663 cm^3
• Polarizability: 29.390388 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.424

Product Information

• Purity: 95%