2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C27H27ClN4O5S2 — CID 2538371

About 2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2538371) has the molecular formula C27H27ClN4O5S2 and a molecular weight of 587.12 g/mol. Its IUPAC name is 2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
• PubChem CID: 2538371
• Molecular Formula: C27H27ClN4O5S2
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.11
• IUPAC Name: 2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
• SMILES: Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCNC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)cc12
• InChI: InChI=1S/C27H27ClN4O5S2/c1-18-23-17-24(38-26(23)32(30-18)21-10-8-20(28)9-11-21)27(34)37-15-12-29-25(33)19-6-5-7-22(16-19)39(35,36)31-13-3-2-4-14-31/h5-11,16-17H,2-4,12-15H2,1H3,(H,29,33)
• InChIKey: ZYNBLGNXZJSFLH-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

The IUPAC name of 2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2538371) is 2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

What is the SMILES notation for 2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

The canonical SMILES for 2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCNC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)cc12.

What is the InChIKey of 2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

The InChIKey is ZYNBLGNXZJSFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O5S2/c1-18-23-17-24(38-26(23)32(30-18)21-10-8-20(28)9-11-21)27(34)37-15-12-29-25(33)19-6-5-7-22(16-19)39(35,36)31-13-3-2-4-14-31/h5-11,16-17H,2-4,12-15H2,1H3,(H,29,33).

What are the key properties of 2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 587.12 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-piperidin-1-ylsulfonylbenzoyl)amino]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2538371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).