2-[({4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]propanoic acid

• ChemBase ID: 249042
• Molecular Formular: C16H14N2O3S2
• Molecular Mass: 346.42396
• Monoisotopic Mass: 346.04458432
• SMILES: c12c(nc([nH]c1=O)CSC(C(=O)O)C)scc2c1ccccc1
• Canonical SMILES: OC(=O)C(SCc1nc2scc(c2c(=O)[nH]1)c1ccccc1)C
• InChI: InChI=1S/C16H14N2O3S2/c1-9(16(20)21)22-8-12-17-14(19)13-11(7-23-15(13)18-12)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: BOSLYFPDZHNTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[({4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]propanoic acid
• Synonyms: 2-{[(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]thio}propanoic acid

Database IDs

• MDL Number: MFCD06655608
• PubChem SID: 164304952
• PubChem CID: 4962175

CALCULATED PROPERTIES

• Acid pKa: 4.0212765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2182966
• LogD (pH = 7.4): -0.43972754
• Log P: 2.6091225
• Molar Refractivity: 91.9981 cm^3
• Polarizability: 35.566418 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.432

Product Information

• Purity: 95%