2-[[3-[5-hydroxy-2-(3-methylbutyl)-6-(3-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

C23H25N5O6S2 — CID 135489415

About 2-[[3-[5-hydroxy-2-(3-methylbutyl)-6-(3-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

2-[[3-[5-hydroxy-2-(3-methylbutyl)-6-(3-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 135489415) has the molecular formula C23H25N5O6S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-[[3-[5-hydroxy-2-(3-methylbutyl)-6-(3-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

• Compound Name: 2-[[3-[5-hydroxy-2-(3-methylbutyl)-6-(3-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
• PubChem CID: 135489415
• Molecular Formula: C23H25N5O6S2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.12
• IUPAC Name: 2-[[3-[5-hydroxy-2-(3-methylbutyl)-6-(3-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
• SMILES: Cc1ccsc1-c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1O
• InChI: InChI=1S/C23H25N5O6S2/c1-12(2)6-8-28-23(31)18(20(30)19(26-28)21-13(3)7-9-35-21)22-25-15-5-4-14(34-11-17(24)29)10-16(15)36(32,33)27-22/h4-5,7,9-10,12,30H,6,8,11H2,1-3H3,(H2,24,29)(H,25,27)
• InChIKey: YIUATDDYWMDFQG-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 165.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[5-hydroxy-2-(3-methylbutyl)-6-(3-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 135489415) is 2-[[3-[5-hydroxy-2-(3-methylbutyl)-6-(3-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

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

The canonical SMILES for 2-[[3-[5-hydroxy-2-(3-methylbutyl)-6-(3-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is Cc1ccsc1-c1nn(CCC(C)C)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)c1O.

What is the InChIKey of 2-[[3-[5-hydroxy-2-(3-methylbutyl)-6-(3-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?

The InChIKey is YIUATDDYWMDFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6S2/c1-12(2)6-8-28-23(31)18(20(30)19(26-28)21-13(3)7-9-35-21)22-25-15-5-4-14(34-11-17(24)29)10-16(15)36(32,33)27-22/h4-5,7,9-10,12,30H,6,8,11H2,1-3H3,(H2,24,29)(H,25,27).

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

2-[[3-[5-hydroxy-2-(3-methylbutyl)-6-(3-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 531.62 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[5-hydroxy-2-(3-methylbutyl)-6-(3-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 135489415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).