2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide

C22H18BrN5O3S — CID 121051123

About 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide

2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide (PubChem CID 121051123) has the molecular formula C22H18BrN5O3S and a molecular weight of 512.39 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide
• PubChem CID: 121051123
• Molecular Formula: C22H18BrN5O3S
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.03
• IUPAC Name: 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide
• SMILES: O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)NCCOc1ccc(-c2cccs2)nn1
• InChI: InChI=1S/C22H18BrN5O3S/c23-16-5-3-15(4-6-16)17-8-10-22(30)28(27-17)14-20(29)24-11-12-31-21-9-7-18(25-26-21)19-2-1-13-32-19/h1-10,13H,11-12,14H2,(H,24,29)
• InChIKey: YWHLYOLWONMYPZ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	3.39
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-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide?

The IUPAC name of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide (CID 121051123) is 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide.

What is the SMILES notation for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide?

The canonical SMILES for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide is O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)NCCOc1ccc(-c2cccs2)nn1.

What is the InChIKey of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide?

The InChIKey is YWHLYOLWONMYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O3S/c23-16-5-3-15(4-6-16)17-8-10-22(30)28(27-17)14-20(29)24-11-12-31-21-9-7-18(25-26-21)19-2-1-13-32-19/h1-10,13H,11-12,14H2,(H,24,29).

What are the key properties of 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide?

2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide has a molecular weight of 512.39 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]acetamide is sourced from PubChem (CID 121051123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).