2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

C24H19N5O6S2 — CID 135438391

About 2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 135438391) has the molecular formula C24H19N5O6S2 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

• Compound Name: 2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
• PubChem CID: 135438391
• Molecular Formula: C24H19N5O6S2
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.08
• IUPAC Name: 2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
• SMILES: NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(Cc3ccccc3)c1=O)N2
• InChI: InChI=1S/C24H19N5O6S2/c25-19(30)13-35-15-8-9-16-18(11-15)37(33,34)28-23(26-16)20-22(31)21(17-7-4-10-36-17)27-29(24(20)32)12-14-5-2-1-3-6-14/h1-11,31H,12-13H2,(H2,25,30)(H,26,28)
• InChIKey: JTIYDGSNOOVPPN-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 165.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?

The IUPAC name of 2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 135438391) is 2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

What is the SMILES notation for 2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?

The canonical SMILES for 2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(Cc3ccccc3)c1=O)N2.

What is the InChIKey of 2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?

The InChIKey is JTIYDGSNOOVPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O6S2/c25-19(30)13-35-15-8-9-16-18(11-15)37(33,34)28-23(26-16)20-22(31)21(17-7-4-10-36-17)27-29(24(20)32)12-14-5-2-1-3-6-14/h1-11,31H,12-13H2,(H2,25,30)(H,26,28).

What are the key properties of 2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?

2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 537.58 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 135438391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).