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

C22H21N5O5S2 — CID 135874064

IUPAC2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile
SMILESCC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC#N)ccc3N2)c1=O
InChIInChI=1S/C22H21N5O5S2/c1-13(2)7-9-27-22(29)18(20(28)19(25-27)16-4-3-11-33-16)21-24-15-6-5-14(32-10-8-23)12-17(15)34(30,31)26-21/h3-6,11-13,28H,7,9-10H2,1-2H3,(H,24,26)
InChIKeyWOSWZDAGSOOHJQ-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.19
Rot. Bonds7

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

2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile (PubChem CID 135874064) has the molecular formula C22H21N5O5S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile
PubChem CID135874064
Molecular FormulaC22H21N5O5S2
Molecular Weight499.57 g/mol
Exact Mass499.10
IUPAC Name2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile
SMILESCC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC#N)ccc3N2)c1=O
InChIInChI=1S/C22H21N5O5S2/c1-13(2)7-9-27-22(29)18(20(28)19(25-27)16-4-3-11-33-16)21-24-15-6-5-14(32-10-8-23)12-17(15)34(30,31)26-21/h3-6,11-13,28H,7,9-10H2,1-2H3,(H,24,26)
InChIKeyWOSWZDAGSOOHJQ-UHFFFAOYSA-N
XLogP3.19
TPSA146.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile?
The IUPAC name of 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile (CID 135874064) is 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile is CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(OCC#N)ccc3N2)c1=O.
What is the InChIKey of 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile?
The InChIKey is WOSWZDAGSOOHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S2/c1-13(2)7-9-27-22(29)18(20(28)19(25-27)16-4-3-11-33-16)21-24-15-6-5-14(32-10-8-23)12-17(15)34(30,31)26-21/h3-6,11-13,28H,7,9-10H2,1-2H3,(H,24,26).
What are the key properties of 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile?
2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile has a molecular weight of 499.57 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetonitrile is sourced from PubChem (CID 135874064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).