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

• ChemBase ID: 233504
• Molecular Formular: C20H15ClN2OS2
• Molecular Mass: 398.9289
• Monoisotopic Mass: 398.03143279
• SMILES: c12c(nc(n(c1=O)CCc1ccccc1)S)scc2c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1csc2c1c(=O)n(c(n2)S)CCc1ccccc1
• InChI: InChI=1S/C20H15ClN2OS2/c21-16-9-5-4-8-14(16)15-12-26-18-17(15)19(24)23(20(25)22-18)11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,22,25)
• InChIKey: OMRPJLXGSLZCJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04618138
• PubChem SID: 164289414
• PubChem CID: 3865148

CALCULATED PROPERTIES

• Acid pKa: 6.368705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.1442585
• LogD (pH = 7.4): 5.3738933
• Log P: 6.1948705
• Molar Refractivity: 111.1292 cm^3
• Polarizability: 42.84321 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.59

Product Information

• Purity: 95%