3-(4-chlorophenyl)-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 113625
• Molecular Formular: C12H9ClN2OS2
• Molecular Mass: 296.79566
• Monoisotopic Mass: 295.9844826
• SMILES: n1(c(=O)c2c(nc1S)CCS2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nc2c(c1=O)SCC2
• InChI: InChI=1S/C12H9ClN2OS2/c13-7-1-3-8(4-2-7)15-11(16)10-9(5-6-18-10)14-12(15)17/h1-4H,5-6H2,(H,14,17)
• InChIKey: NLAMPTDRQZUCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-sulfanyl-6H,7H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-(4-Chlorophenyl)-2-mercapto-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD04440754
• PubChem SID: 162098716
• PubChem CID: 2049505

CALCULATED PROPERTIES

• Acid pKa: 5.9157834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.117856
• LogD (pH = 7.4): 2.253231
• Log P: 3.2471275
• Molar Refractivity: 78.8586 cm^3
• Polarizability: 29.661577 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.852

Product Information

• Purity: 95+%