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

• ChemBase ID: 251095
• Molecular Formular: C13H10ClN3OS
• Molecular Mass: 291.756
• Monoisotopic Mass: 291.02331064
• SMILES: c12c(nc(n(c1=O)N)C)scc2c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc2c1c(=O)n(c(n2)C)N
• InChI: InChI=1S/C13H10ClN3OS/c1-7-16-12-11(13(18)17(7)15)10(6-19-12)8-2-4-9(14)5-3-8/h2-6H,15H2,1H3
• InChIKey: CHSPCFUBEHQIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02330411
• PubChem SID: 164307005
• PubChem CID: 705258

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6740112
• LogD (pH = 7.4): 2.6746645
• Log P: 2.6746728
• Molar Refractivity: 78.0807 cm^3
• Polarizability: 29.746521 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.376

Product Information

• Purity: 95%