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

• ChemBase ID: 234372
• Molecular Formular: C17H17ClN2O2S2
• Molecular Mass: 380.91208
• Monoisotopic Mass: 380.04199747
• SMILES: c12c(nc(n(c1=O)CCCOCC)S)scc2c1c(Cl)cccc1
• Canonical SMILES: CCOCCCn1c(S)nc2c(c1=O)c(cs2)c1ccccc1Cl
• InChI: InChI=1S/C17H17ClN2O2S2/c1-2-22-9-5-8-20-16(21)14-12(10-24-15(14)19-17(20)23)11-6-3-4-7-13(11)18/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,19,23)
• InChIKey: TZWWTLYCUDJEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05270859
• PubChem SID: 164290282
• PubChem CID: 2103974

CALCULATED PROPERTIES

• Acid pKa: 6.3410354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.497766
• LogD (pH = 7.4): 3.7174237
• Log P: 4.551528
• Molar Refractivity: 102.4191 cm^3
• Polarizability: 39.47857 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.301

Product Information

• Purity: 95%