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

• ChemBase ID: 251067
• Molecular Formular: C12H9N3OS
• Molecular Mass: 243.28436
• Monoisotopic Mass: 243.04663292
• SMILES: c12c(ncn(c1=O)N)sc(c2)c1ccccc1
• Canonical SMILES: Nn1cnc2c(c1=O)cc(s2)c1ccccc1
• InChI: InChI=1S/C12H9N3OS/c13-15-7-14-11-9(12(15)16)6-10(17-11)8-4-2-1-3-5-8/h1-7H,13H2
• InChIKey: PJCYRDNGJGVZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-6-phenylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-amino-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD02330505
• PubChem SID: 164306977
• PubChem CID: 1537019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0180483
• LogD (pH = 7.4): 2.0186281
• Log P: 2.0186355
• Molar Refractivity: 68.5695 cm^3
• Polarizability: 26.03498 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 3.174

Product Information

• Purity: 95%