2-({3-benzyl-4-oxo-6-phenyl-3H,4H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetic acid

• ChemBase ID: 234618
• Molecular Formular: C21H16N2O3S2
• Molecular Mass: 408.49334
• Monoisotopic Mass: 408.06023438
• SMILES: c12c(=O)n(c(nc1cc(s2)c1ccccc1)SCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CSc1nc2cc(sc2c(=O)n1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H16N2O3S2/c24-18(25)13-27-21-22-16-11-17(15-9-5-2-6-10-15)28-19(16)20(26)23(21)12-14-7-3-1-4-8-14/h1-11H,12-13H2,(H,24,25)
• InChIKey: DZMOXPRSPKGSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-benzyl-4-oxo-6-phenyl-3H,4H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({3-benzyl-4-oxo-6-phenylthieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetic acid
• Synonyms: [(3-benzyl-4-oxo-6-phenyl-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD06335175
• PubChem SID: 164290528
• PubChem CID: 2115203

CALCULATED PROPERTIES

• Acid pKa: 4.1176176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.420392
• LogD (pH = 7.4): 1.7301373
• Log P: 4.8189726
• Molar Refractivity: 112.8609 cm^3
• Polarizability: 43.32428 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 320 - 322°C
• Hydrophobicity(logP): 4.509

Product Information

• Purity: 95%