2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetohydrazide

• ChemBase ID: 231984
• Molecular Formular: C10H12N4O2S
• Molecular Mass: 252.29288
• Monoisotopic Mass: 252.06809664
• SMILES: c12c(c(=O)[nH]c(n1)CC(=O)NN)c(c(s2)C)C
• Canonical SMILES: NNC(=O)Cc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C10H12N4O2S/c1-4-5(2)17-10-8(4)9(16)12-6(13-10)3-7(15)14-11/h3,11H2,1-2H3,(H,14,15)(H,12,13,16)
• InChIKey: GYHKCGHRJIOSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetohydrazide
• IUPAC Traditional name: 2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}acetohydrazide
• Synonyms: (5,6-Dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-yl)-acetic acid hydrazide

Database IDs

• MDL Number: MFCD04610446
• PubChem SID: 164287894
• PubChem CID: 2453571

CALCULATED PROPERTIES

• Acid pKa: 9.391724
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.66595805
• LogD (pH = 7.4): 0.66411614
• Log P: 0.6679708
• Molar Refractivity: 66.4035 cm^3
• Polarizability: 23.62393 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.926

Product Information

• Purity: 95%