3-amino-6-benzyl-2-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 26507
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: c12c(nc(n(c1=O)N)C)sc(c2)Cc1ccccc1
• Canonical SMILES: Nn1c(C)nc2c(c1=O)cc(s2)Cc1ccccc1
• InChI: InChI=1S/C14H13N3OS/c1-9-16-13-12(14(18)17(9)15)8-11(19-13)7-10-5-3-2-4-6-10/h2-6,8H,7,15H2,1H3
• InChIKey: ARXRDXSWOSWXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-benzyl-2-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-6-benzyl-2-methylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Amino-6-benzyl-2-methylthieno-[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD03419824
• PubChem SID: 160989814
• PubChem CID: 3363503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.646938
• LogD (pH = 7.4): 2.6476274
• Log P: 2.6476362
• Molar Refractivity: 77.815 cm^3
• Polarizability: 28.289923 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false