2-(morpholin-4-yl)-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 260424
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: c12nc([nH]c(=O)c1c(cs2)c1ccccc1)N1CCOCC1
• Canonical SMILES: O=c1[nH]c(nc2c1c(cs2)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C16H15N3O2S/c20-14-13-12(11-4-2-1-3-5-11)10-22-15(13)18-16(17-14)19-6-8-21-9-7-19/h1-5,10H,6-9H2,(H,17,18,20)
• InChIKey: YWIAEQVEEALPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(morpholin-4-yl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(morpholin-4-yl)-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD05742302
• PubChem SID: 164316334
• PubChem CID: 852975

CALCULATED PROPERTIES

• Acid pKa: 10.711328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3888218
• LogD (pH = 7.4): 2.4116063
• Log P: 2.41181
• Molar Refractivity: 86.7344 cm^3
• Polarizability: 33.073933 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 307 - 309°C
• Hydrophobicity(logP): 2.499

Product Information

• Purity: 95%