5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one

C21H22N4O4S2 — CID 143717710

IUPAC5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2
InChIInChI=1S/C21H22N4O4S2/c1-12(2)8-9-25-21(27)17(19(26)18(23-25)15-5-4-10-30-15)20-22-14-7-6-13(3)11-16(14)31(28,29)24-20/h4-7,10-12,26H,8-9H2,1-3H3,(H,22,24)
InChIKeyBOEFXHKPADXCAO-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.59
Rot. Bonds5

About 5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one

5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one (PubChem CID 143717710) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one
PubChem CID143717710
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one
SMILESCc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2
InChIInChI=1S/C21H22N4O4S2/c1-12(2)8-9-25-21(27)17(19(26)18(23-25)15-5-4-10-30-15)20-22-14-7-6-13(3)11-16(14)31(28,29)24-20/h4-7,10-12,26H,8-9H2,1-3H3,(H,22,24)
InChIKeyBOEFXHKPADXCAO-UHFFFAOYSA-N
XLogP3.59
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one with MolForge

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Related Compounds

4-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one
CID 135874069
N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]propane-2-sulfonamide
CID 135907975
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]-2-methylpropanamide
CID 135874062
N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-(phenylmethoxymethyl)methanesulfonamide
CID 135907832
4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one
CID 59706375
N-[3-[2-(2-cyclopropylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethenesulfonamide
CID 140531266
2-butyl-5-hydroxy-4-(7-methoxy-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one
CID 143247299
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-6-methyl-1-(3-methylbutyl)quinolin-2-one
CID 135530458
5-hydroxy-4-[7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-3-one
CID 143717751
3-amino-5-chlorothiophene-2-sulfonamide;4-(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one;N-(5-chloro-2-sulfamoylthiophen-3-yl)-5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazine-4-carboxamide;ethyl 5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazine-4-carboxylate
CID 158390121
ethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one
CID 143247305
6-butyl-5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)pyridazin-3-one;2-[[3-(2,6-dibutyl-5-hydroxy-3-oxopyridazin-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide;5-hydroxy-4-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-propylpyridazin-3-one;N-hydroxy-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]acetamide;5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-propylpyridazin-3-one;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]butanamide
CID 159948003

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one (CID 143717710) is 5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one is Cc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2.
What is the InChIKey of 5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is BOEFXHKPADXCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-12(2)8-9-25-21(27)17(19(26)18(23-25)15-5-4-10-30-15)20-22-14-7-6-13(3)11-16(14)31(28,29)24-20/h4-7,10-12,26H,8-9H2,1-3H3,(H,22,24).
What are the key properties of 5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one?
5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 458.57 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(3-methylbutyl)-4-(7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 143717710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).