2-({4-oxo-3-phenyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)-N-(5-phenylpyridin-2-yl)acetamide

• ChemBase ID: 313163
• Molecular Formular: C25H20N4O2S2
• Molecular Mass: 472.5819
• Monoisotopic Mass: 472.1027679
• SMILES: c12c(c(=O)n(c(n1)SCC(=O)Nc1ncc(cc1)c1ccccc1)c1ccccc1)SCC2
• Canonical SMILES: O=C(Nc1ccc(cn1)c1ccccc1)CSc1nc2CCSc2c(=O)n1c1ccccc1
• InChI: InChI=1S/C25H20N4O2S2/c30-22(28-21-12-11-18(15-26-21)17-7-3-1-4-8-17)16-33-25-27-20-13-14-32-23(20)24(31)29(25)19-9-5-2-6-10-19/h1-12,15H,13-14,16H2,(H,26,28,30)
• InChIKey: QESQGTFWEQMCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-oxo-3-phenyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)-N-(5-phenylpyridin-2-yl)acetamide
• IUPAC Traditional name: 2-({4-oxo-3-phenyl-6H,7H-thieno[3,2-d]pyrimidin-2-yl}sulfanyl)-N-(5-phenylpyridin-2-yl)acetamide
• Synonyms: Porcn Inhibitor III; IWP L6

Database IDs

• CAS Number: 1427782-89-5

CALCULATED PROPERTIES

• Acid pKa: 11.920642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.649985
• LogD (pH = 7.4): 4.654977
• Log P: 4.6550536
• Molar Refractivity: 136.5071 cm^3
• Polarizability: 52.31715 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: beta-catenin; Wnt

Product Information

• Salt Data: Free Base