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

• ChemBase ID: 230594
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: c12c(ncn(c1=O)N)sc(c2)CC
• Canonical SMILES: CCc1sc2c(c1)c(=O)n(cn2)N
• InChI: InChI=1S/C8H9N3OS/c1-2-5-3-6-7(13-5)10-4-11(9)8(6)12/h3-4H,2,9H2,1H3
• InChIKey: AXGOCFYTYBYMLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-ethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-6-ethylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Amino-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03966874
• PubChem SID: 164286504
• PubChem CID: 2392279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4641646
• LogD (pH = 7.4): 1.4651213
• Log P: 1.4651335
• Molar Refractivity: 53.2295 cm^3
• Polarizability: 18.752771 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.104

Product Information

• Purity: 95%