2-(piperidin-1-ylmethyl)-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 250921
• Molecular Formular: C16H17N3OS2
• Molecular Mass: 331.45568
• Monoisotopic Mass: 331.08130418
• SMILES: c12c(nc([nH]c1=O)CN1CCCCC1)scc2c1sccc1
• Canonical SMILES: O=c1[nH]c(CN2CCCCC2)nc2c1c(cs2)c1cccs1
• InChI: InChI=1S/C16H17N3OS2/c20-15-14-11(12-5-4-8-21-12)10-22-16(14)18-13(17-15)9-19-6-2-1-3-7-19/h4-5,8,10H,1-3,6-7,9H2,(H,17,18,20)
• InChIKey: YTMOWDCCMGCQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-ylmethyl)-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(piperidin-1-ylmethyl)-5-(thiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(piperidin-1-ylmethyl)-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD04873320
• PubChem SID: 164306831
• PubChem CID: 2097897

CALCULATED PROPERTIES

• Acid pKa: 9.186764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3222156
• LogD (pH = 7.4): 2.8645902
• Log P: 2.8861165
• Molar Refractivity: 91.2527 cm^3
• Polarizability: 35.12211 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.902

Product Information

• Purity: 95%