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

• ChemBase ID: 233280
• Molecular Formular: C15H12N2O3S2
• Molecular Mass: 332.39738
• Monoisotopic Mass: 332.02893425
• SMILES: c12c(nc([nH]c1=O)CSCC(=O)O)scc2c1ccccc1
• Canonical SMILES: OC(=O)CSCc1nc2scc(c2c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C15H12N2O3S2/c18-12(19)8-21-7-11-16-14(20)13-10(6-22-15(13)17-11)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,18,19)(H,16,17,20)
• InChIKey: TZHJEYKMHGLAGJ-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]acetic acid
• IUPAC Traditional name: [({4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]acetic acid
• Synonyms: {[(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]thio}acetic acid

Database IDs

• MDL Number: MFCD04638745
• PubChem SID: 164289190
• PubChem CID: 2414076

CALCULATED PROPERTIES

• Acid pKa: 3.9626613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5936817
• LogD (pH = 7.4): -1.0414218
• Log P: 2.0461087
• Molar Refractivity: 87.5042 cm^3
• Polarizability: 33.729244 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%