3-ethyl-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 234198
• Molecular Formular: C12H10N2OS3
• Molecular Mass: 294.4156
• Monoisotopic Mass: 293.99552595
• SMILES: c12c(nc(n(c1=O)CC)S)scc2c1sccc1
• Canonical SMILES: CCn1c(S)nc2c(c1=O)c(cs2)c1cccs1
• InChI: InChI=1S/C12H10N2OS3/c1-2-14-11(15)9-7(8-4-3-5-17-8)6-18-10(9)13-12(14)16/h3-6H,2H2,1H3,(H,13,16)
• InChIKey: NRUIJZZBQQZHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-sulfanyl-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-ethyl-2-sulfanyl-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-ethyl-2-mercapto-5-thien-2-ylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD05263817
• PubChem SID: 164290108
• PubChem CID: 3715206

CALCULATED PROPERTIES

• Acid pKa: 6.37602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6620996
• LogD (pH = 7.4): 2.894359
• Log P: 3.7116473
• Molar Refractivity: 78.5953 cm^3
• Polarizability: 30.054289 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.421

Product Information

• Purity: 95%