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

• ChemBase ID: 251202
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c12c(nc[nH]c1=O)sc(c2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C8H8N2OS/c1-2-5-3-6-7(11)9-4-10-8(6)12-5/h3-4H,2H2,1H3,(H,9,10,11)
• InChIKey: GXZAQJCUXCKYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-ethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 18593-51-6
• PubChem SID: 164307112
• PubChem CID: 645569

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.7608407
• LogD (pH = 7.4): 1.7604057
• Log P: 1.7616092
• Molar Refractivity: 48.7454 cm^3
• Polarizability: 17.317919 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.883878
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%