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

• ChemBase ID: 115581
• Molecular Formular: C12H18N4O2S
• Molecular Mass: 282.36192
• Monoisotopic Mass: 282.11504684
• SMILES: n1(c(c2c(n1)CSC2)N)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Cn1nc2c(c1N)CSC2)NCC1CCCO1
• InChI: InChI=1S/C12H18N4O2S/c13-12-9-6-19-7-10(9)15-16(12)5-11(17)14-4-8-2-1-3-18-8/h8H,1-7,13H2,(H,14,17)
• InChIKey: BSQOUGIOKSBADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986672
• PubChem SID: 162100727
• PubChem CID: 44116762

CALCULATED PROPERTIES

• Acid pKa: 14.93281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63348585
• LogD (pH = 7.4): -0.6328374
• Log P: -0.6328291
• Molar Refractivity: 85.6488 cm^3
• Polarizability: 28.401651 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.183

Product Information

• Purity: 95+%