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

• ChemBase ID: 81649
• Molecular Formular: C13H10ClN3OS
• Molecular Mass: 291.756
• Monoisotopic Mass: 291.02331064
• SMILES: n1(c(=O)c2c(nc1c1ccc(cc1)Cl)c(cs2)C)N
• Canonical SMILES: Clc1ccc(cc1)c1nc2c(C)csc2c(=O)n1N
• InChI: InChI=1S/C13H10ClN3OS/c1-7-6-19-11-10(7)16-12(17(15)13(11)18)8-2-4-9(14)5-3-8/h2-6H,15H2,1H3
• InChIKey: JXEZLGOIRLIKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(4-chlorophenyl)-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-2-(4-chlorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-amino-2-(4-chlorophenyl)-7-methyl-3,4-dihydrothieno[3,2-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD00107762
• PubChem SID: 162068768
• PubChem CID: 2777574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3608732
• LogD (pH = 7.4): 3.361479
• Log P: 3.3614867
• Molar Refractivity: 79.2804 cm^3
• Polarizability: 28.33498 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true