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

• ChemBase ID: 115584
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: n1(c(c2c(n1)CSC2)N)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cn1nc2c(c1N)CSC2
• InChI: InChI=1S/C15H18N4O2S/c1-21-11-4-2-10(3-5-11)6-17-14(20)7-19-15(16)12-8-22-9-13(12)18-19/h2-5H,6-9,16H2,1H3,(H,17,20)
• InChIKey: HPGJEEGXTZJZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986675
• PubChem SID: 162101450
• PubChem CID: 33677837

CALCULATED PROPERTIES

• Acid pKa: 14.765532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.514727
• LogD (pH = 7.4): 0.5153754
• Log P: 0.51538366
• Molar Refractivity: 98.4699 cm^3
• Polarizability: 33.142277 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.99

Product Information

• Purity: 95+%