[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

C27H20N4O4S — CID 46698273

About [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46698273) has the molecular formula C27H20N4O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 46698273
• Molecular Formula: C27H20N4O4S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.12
• IUPAC Name: [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1)NC(=O)c1cccs1
• InChI: InChI=1S/C27H20N4O4S/c32-24(30-26(33)23-12-7-13-36-23)17-35-27(34)20-14-22(19-10-5-2-6-11-19)29-25-21(20)15-28-31(25)16-18-8-3-1-4-9-18/h1-15H,16-17H2,(H,30,32,33)
• InChIKey: AXVQGWOXXBRPSN-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46698273) is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is O=C(COC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1)NC(=O)c1cccs1.

What is the InChIKey of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is AXVQGWOXXBRPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4S/c32-24(30-26(33)23-12-7-13-36-23)17-35-27(34)20-14-22(19-10-5-2-6-11-19)29-25-21(20)15-28-31(25)16-18-8-3-1-4-9-18/h1-15H,16-17H2,(H,30,32,33).

What are the key properties of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate?

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 496.55 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46698273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).