[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C26H26N4O5S2 — CID 4599749

About [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 4599749) has the molecular formula C26H26N4O5S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
• PubChem CID: 4599749
• Molecular Formula: C26H26N4O5S2
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.13
• IUPAC Name: [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
• SMILES: Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)cc12
• InChI: InChI=1S/C26H26N4O5S2/c1-18-22-16-23(36-25(22)30(28-18)20-10-4-2-5-11-20)26(32)35-17-24(31)27-19-9-8-12-21(15-19)37(33,34)29-13-6-3-7-14-29/h2,4-5,8-12,15-16H,3,6-7,13-14,17H2,1H3,(H,27,31)
• InChIKey: DFPOLKBFTRJFRW-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?

The IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 4599749) is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

What is the SMILES notation for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?

The canonical SMILES for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)cc12.

What is the InChIKey of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?

The InChIKey is DFPOLKBFTRJFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S2/c1-18-22-16-23(36-25(22)30(28-18)20-10-4-2-5-11-20)26(32)35-17-24(31)27-19-9-8-12-21(15-19)37(33,34)29-13-6-3-7-14-29/h2,4-5,8-12,15-16H,3,6-7,13-14,17H2,1H3,(H,27,31).

What are the key properties of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?

[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 538.65 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 4599749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).