2-{3-amino-2H,4H,6H-thieno[3,4-c]pyrazol-2-yl}-N-(2-methoxyethyl)acetamide

• ChemBase ID: 115580
• Molecular Formular: C10H16N4O2S
• Molecular Mass: 256.32464
• Monoisotopic Mass: 256.09939677
• SMILES: n1(c(c2c(n1)CSC2)N)CC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)Cn1nc2c(c1N)CSC2
• InChI: InChI=1S/C10H16N4O2S/c1-16-3-2-12-9(15)4-14-10(11)7-5-17-6-8(7)13-14/h2-6,11H2,1H3,(H,12,15)
• InChIKey: WYRYMPQQYBQDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-amino-2H,4H,6H-thieno[3,4-c]pyrazol-2-yl}-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: 2-{3-amino-4H,6H-thieno[3,4-c]pyrazol-2-yl}-N-(2-methoxyethyl)acetamide
• Synonyms: 2-(3-amino-4H-thieno[3,4-c]pyrazol-2(6H)-yl)-N-(2-methoxyethyl)acetamide

Database IDs

• MDL Number: MFCD11986671
• PubChem SID: 162100344
• PubChem CID: 33677817

CALCULATED PROPERTIES

• Acid pKa: 14.91047
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0990504
• LogD (pH = 7.4): -1.098402
• Log P: -1.0983937
• Molar Refractivity: 78.4376 cm^3
• Polarizability: 25.455719 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.836

Product Information

• Purity: 95+%