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

• ChemBase ID: 234749
• Molecular Formular: C16H15ClN2O2S2
• Molecular Mass: 366.8855
• Monoisotopic Mass: 366.02634741
• SMILES: c12c(nc(n(c1=O)CCCOC)S)scc2c1c(Cl)cccc1
• Canonical SMILES: COCCCn1c(S)nc2c(c1=O)c(cs2)c1ccccc1Cl
• InChI: InChI=1S/C16H15ClN2O2S2/c1-21-8-4-7-19-15(20)13-11(9-23-14(13)18-16(19)22)10-5-2-3-6-12(10)17/h2-3,5-6,9H,4,7-8H2,1H3,(H,18,22)
• InChIKey: YGBKECVJWSCUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06341993
• PubChem SID: 164290659
• PubChem CID: 2079400

CALCULATED PROPERTIES

• Acid pKa: 6.308569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.137109
• LogD (pH = 7.4): 3.34565
• Log P: 4.1947203
• Molar Refractivity: 97.6705 cm^3
• Polarizability: 37.641148 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.772

Product Information

• Purity: 95%