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

• ChemBase ID: 234062
• Molecular Formular: C13H9ClN2OS2
• Molecular Mass: 308.80636
• Monoisotopic Mass: 307.9844826
• SMILES: c12c(nc(n(c1=O)C)S)scc2c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1csc2c1c(=O)n(c(n2)S)C
• InChI: InChI=1S/C13H9ClN2OS2/c1-16-12(17)10-8(6-19-11(10)15-13(16)18)7-4-2-3-5-9(7)14/h2-6H,1H3,(H,15,18)
• InChIKey: KZVKZSGTZAEUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263775
• PubChem SID: 164289972
• PubChem CID: 5011326

CALCULATED PROPERTIES

• Acid pKa: 6.2185907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.112007
• LogD (pH = 7.4): 3.293461
• Log P: 4.181736
• Molar Refractivity: 81.7616 cm^3
• Polarizability: 31.418322 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.493

Product Information

• Purity: 95%