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

• ChemBase ID: 234298
• Molecular Formular: C15H14N2OS2
• Molecular Mass: 302.41446
• Monoisotopic Mass: 302.05475508
• SMILES: n1(c(nc2c(c1=O)cc(s2)CC)S)Cc1ccccc1
• Canonical SMILES: CCc1cc2c(s1)nc(n(c2=O)Cc1ccccc1)S
• InChI: InChI=1S/C15H14N2OS2/c1-2-11-8-12-13(20-11)16-15(19)17(14(12)18)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,16,19)
• InChIKey: HRNKNWRDAIPEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270103
• PubChem SID: 164290208
• PubChem CID: 4989007

CALCULATED PROPERTIES

• Log P: 4.7453685
• Molar Refractivity: 86.0135 cm^3
• Polarizability: 31.784672 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.4172225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7013483
• LogD (pH = 7.4): 3.9491348

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.937

Product Information

• Purity: 95%