2-({5-phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetic acid

• ChemBase ID: 230749
• Molecular Formular: C14H10N2O2S2
• Molecular Mass: 302.3714
• Monoisotopic Mass: 302.01836957
• SMILES: c12c(csc1ncnc2SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1ncnc2c1c(cs2)c1ccccc1
• InChI: InChI=1S/C14H10N2O2S2/c17-11(18)7-20-14-12-10(9-4-2-1-3-5-9)6-19-13(12)15-8-16-14/h1-6,8H,7H2,(H,17,18)
• InChIKey: NHKGPOMUILRMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({5-phenylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetic acid
• Synonyms: (5-Phenyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD01948238
• PubChem SID: 164286659
• PubChem CID: 724891

CALCULATED PROPERTIES

• Acid pKa: 4.3910832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.18971
• LogD (pH = 7.4): 0.4347226
• Log P: 3.3297718
• Molar Refractivity: 80.4558 cm^3
• Polarizability: 32.263706 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.163

Product Information

• Purity: 95%