5-methyl-4-oxo-3-propyl-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 17884
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c12c(sc(c1C)C(=O)O)ncn(c2=O)CCC
• Canonical SMILES: CCCn1cnc2c(c1=O)c(C)c(s2)C(=O)O
• InChI: InChI=1S/C11H12N2O3S/c1-3-4-13-5-12-9-7(10(13)14)6(2)8(17-9)11(15)16/h5H,3-4H2,1-2H3,(H,15,16)
• InChIKey: APNHGFNNQXSTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-oxo-3-propyl-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 5-Methyl-4-oxo-3-propyl-3,4-dihydro-thieno[2,3-d]-pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD03030499
• PubChem SID: 160981191
• PubChem CID: 6487612

CALCULATED PROPERTIES

• Molar Refractivity: 65.4159 cm^3
• Polarizability: 23.430092 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.15898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24866864
• LogD (pH = 7.4): -1.3765659
• Log P: 1.9236588

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false