2-({2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl}amino)acetic acid

• ChemBase ID: 240897
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: c12c(sc(c2)c2ccccc2)nc(nc1NCC(=O)O)C
• Canonical SMILES: OC(=O)CNc1nc(C)nc2c1cc(s2)c1ccccc1
• InChI: InChI=1S/C15H13N3O2S/c1-9-17-14(16-8-13(19)20)11-7-12(21-15(11)18-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: WRNJRATXKVCWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl}amino)acetic acid
• IUPAC Traditional name: ({2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl}amino)acetic acid
• Synonyms: [(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid

Database IDs

• MDL Number: MFCD11562152
• PubChem SID: 164296807
• PubChem CID: 28843124

CALCULATED PROPERTIES

• Acid pKa: 3.925675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7004505
• LogD (pH = 7.4): 0.1452797
• Log P: 1.8919375
• Molar Refractivity: 82.1516 cm^3
• Polarizability: 32.09735 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 2.872

Product Information

• Purity: 95%