4-amino-2-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 253068
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: c12c(sc(c1C)C(=O)O)nc(nc2N)Cc1ccccc1
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(N)nc(n2)Cc1ccccc1
• InChI: InChI=1S/C15H13N3O2S/c1-8-11-13(16)17-10(7-9-5-3-2-4-6-9)18-14(11)21-12(8)15(19)20/h2-6H,7H2,1H3,(H,19,20)(H2,16,17,18)
• InChIKey: CPFGEADNEPPHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 4-amino-2-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 4-amino-2-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD08691333
• PubChem SID: 164308978
• PubChem CID: 16227599

CALCULATED PROPERTIES

• Acid pKa: 2.7808597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3384539
• LogD (pH = 7.4): 0.16103144
• Log P: 2.9957497
• Molar Refractivity: 82.4567 cm^3
• Polarizability: 30.67224 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.67

Product Information

• Purity: 95%