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

• ChemBase ID: 247360
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: c12c(nc(n(c1=O)N)CC)scc2
• Canonical SMILES: CCc1nc2sccc2c(=O)n1N
• InChI: InChI=1S/C8H9N3OS/c1-2-6-10-7-5(3-4-13-7)8(12)11(6)9/h3-4H,2,9H2,1H3
• InChIKey: KBPZSKCVIHKZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01910947
• PubChem SID: 164303270
• PubChem CID: 2132980

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1208447
• LogD (pH = 7.4): 1.1238995
• Log P: 1.1239386
• Molar Refractivity: 52.7666 cm^3
• Polarizability: 18.828703 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.304

Product Information

• Purity: 95%