2-ethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 244217
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c12c(c(=O)[nH]c(n1)CC)ccs2
• Canonical SMILES: CCc1nc2sccc2c(=O)[nH]1
• InChI: InChI=1S/C8H8N2OS/c1-2-6-9-7(11)5-3-4-12-8(5)10-6/h3-4H,2H2,1H3,(H,9,10,11)
• InChIKey: OCNCROFSWDYSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-ethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD00705111
• PubChem SID: 164300127
• PubChem CID: 1537203

CALCULATED PROPERTIES

• Acid pKa: 9.583595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4170575
• LogD (pH = 7.4): 1.4185047
• Log P: 1.4204143
• Molar Refractivity: 48.2825 cm^3
• Polarizability: 17.393929 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%