5-(2-chlorophenyl)-3-(2-methoxyethyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 234747
• Molecular Formular: C15H13ClN2O2S2
• Molecular Mass: 352.85892
• Monoisotopic Mass: 352.01069735
• SMILES: c12c(nc(n(c1=O)CCOC)S)scc2c1c(Cl)cccc1
• Canonical SMILES: COCCn1c(S)nc2c(c1=O)c(cs2)c1ccccc1Cl
• InChI: InChI=1S/C15H13ClN2O2S2/c1-20-7-6-18-14(19)12-10(8-22-13(12)17-15(18)21)9-4-2-3-5-11(9)16/h2-5,8H,6-7H2,1H3,(H,17,21)
• InChIKey: LUBGTXBXGLOBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-3-(2-methoxyethyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(2-chlorophenyl)-3-(2-methoxyethyl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-(2-chlorophenyl)-2-mercapto-3-(2-methoxyethyl)thieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD06356485
• PubChem SID: 164290657
• PubChem CID: 2497566

CALCULATED PROPERTIES

• Acid pKa: 6.2697515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0720477
• LogD (pH = 7.4): 3.2682767
• Log P: 4.1347604
• Molar Refractivity: 92.8051 cm^3
• Polarizability: 35.80462 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.58

Product Information

• Purity: 95%