6-ethyl-3-(3-methylbutyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 234075
• Molecular Formular: C13H18N2OS2
• Molecular Mass: 282.42482
• Monoisotopic Mass: 282.08605521
• SMILES: c12c(c(=O)n(c(n1)S)CCC(C)C)cc(s2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(c(n2)S)CCC(C)C
• InChI: InChI=1S/C13H18N2OS2/c1-4-9-7-10-11(18-9)14-13(17)15(12(10)16)6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,14,17)
• InChIKey: DVQAGGSBKSJPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3-(3-methylbutyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-3-(3-methylbutyl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-ethyl-2-mercapto-3-(3-methylbutyl)thieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD05267649
• PubChem SID: 164289985
• PubChem CID: 2097915

CALCULATED PROPERTIES

• Acid pKa: 6.4739194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.594099
• LogD (pH = 7.4): 3.865144
• Log P: 4.6318135
• Molar Refractivity: 79.8231 cm^3
• Polarizability: 29.569838 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.155

Product Information

• Purity: 95%