3-(4-chlorophenyl)-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 234759
• Molecular Formular: C14H11ClN2OS2
• Molecular Mass: 322.83294
• Monoisotopic Mass: 322.00013266
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)Cl)S)sc(c2C)C
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nc2c(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C14H11ClN2OS2/c1-7-8(2)20-12-11(7)13(18)17(14(19)16-12)10-5-3-9(15)4-6-10/h3-6H,1-2H3,(H,16,19)
• InChIKey: ZGCDRHOUZNTONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-5,6-dimethyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-(4-chlorophenyl)-2-mercapto-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD01850677
• PubChem SID: 164290669
• PubChem CID: 767532

CALCULATED PROPERTIES

• Acid pKa: 5.7496986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.176013
• LogD (pH = 7.4): 4.3169737
• Log P: 5.3517513
• Molar Refractivity: 86.5005 cm^3
• Polarizability: 31.943937 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.221

Product Information

• Purity: 95%