4-{4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}benzoic acid

• ChemBase ID: 253085
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: c12c(c(nc(n1)c1ccc(C(=O)O)cc1)N)c(c(s2)C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nc(N)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C15H13N3O2S/c1-7-8(2)21-14-11(7)12(16)17-13(18-14)9-3-5-10(6-4-9)15(19)20/h3-6H,1-2H3,(H,19,20)(H2,16,17,18)
• InChIKey: IIFVBHMOHJSFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}benzoic acid
• IUPAC Traditional name: 4-{4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}benzoic acid
• Synonyms: 4-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD08691345
• PubChem SID: 164308995
• PubChem CID: 16227608

CALCULATED PROPERTIES

• Acid pKa: 3.5400639
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.481905
• LogD (pH = 7.4): 0.9070995
• Log P: 3.46033
• Molar Refractivity: 93.7937 cm^3
• Polarizability: 31.311596 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%