5-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl]methyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 229213
• Molecular Formular: C25H14Cl2N4O2S2
• Molecular Mass: 537.44026
• Monoisotopic Mass: 535.99352307
• SMILES: c12c(nc([nH]c1=O)Cc1nc3c(c(=O)[nH]1)c(cs3)c1ccc(cc1)Cl)scc2c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc2c1c(=O)[nH]c(n2)Cc1nc2scc(c2c(=O)[nH]1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H14Cl2N4O2S2/c26-14-5-1-12(2-6-14)16-10-34-24-20(16)22(32)28-18(30-24)9-19-29-23(33)21-17(11-35-25(21)31-19)13-3-7-15(27)8-4-13/h1-8,10-11H,9H2,(H,28,30,32)(H,29,31,33)
• InChIKey: UFPCWBZVEXVRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl]methyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl}-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]methyl}thieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD03970368
• PubChem SID: 164285123
• PubChem CID: 2404767

CALCULATED PROPERTIES

• Acid pKa: 9.040077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.0576687
• LogD (pH = 7.4): 6.0491586
• Log P: 6.057871
• Molar Refractivity: 140.8936 cm^3
• Polarizability: 54.071533 Å^3
• Polar Surface Area: 82.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.378

Product Information

• Purity: 95%