2-methanehydrazonoyl-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 81806
• Molecular Formular: C8H8N4OS
• Molecular Mass: 208.24032
• Monoisotopic Mass: 208.0418819
• SMILES: n1c([nH]c(=O)c2c1scc2C)/C=N/N
• Canonical SMILES: N/N=C/c1nc2scc(c2c(=O)[nH]1)C
• InChI: InChI=1S/C8H8N4OS/c1-4-3-14-8-6(4)7(13)11-5(12-8)2-10-9/h2-3H,9H2,1H3,(H,11,12,13)
• InChIKey: XHQQXRMRALTXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanehydrazonoyl-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methanehydrazonoyl-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxaldehyde hydrazone

Database IDs

• MDL Number: MFCD02682088
• PubChem SID: 162068925
• PubChem CID: 9582188

CALCULATED PROPERTIES

• Acid pKa: 8.629663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.038793
• LogD (pH = 7.4): 1.0172538
• Log P: 1.0391563
• Molar Refractivity: 56.0943 cm^3
• Polarizability: 19.502773 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true