5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one

C23H24N4O5S — CID 135566418

IUPAC5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one
SMILESCOc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3ccccc3)nn(CCC(C)C)c1=O)N2
InChIInChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)
InChIKeyHTTWNUWLEOXVKB-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.23
Rot. Bonds6

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

5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one (PubChem CID 135566418) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one
PubChem CID135566418
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one
SMILESCOc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3ccccc3)nn(CCC(C)C)c1=O)N2
InChIInChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)
InChIKeyHTTWNUWLEOXVKB-UHFFFAOYSA-N
XLogP3.23
TPSA122.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-({3-[1-(2-Cyclopropylethyl)-6-Fluoro-4-Hydroxy-2-Oxo-1,2-Dihydroquinolin-3-Yl]-1,1-Dioxo-1,4-Dihydro-1lambda~6~,2,4-Benzothiadiazin-7-Yl}oxy)acetamide
CID 135446991
2-[[3-(4-hydroxy-1-isopentyl-2-oxo-3-quinolyl)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]oxy]acetamide
CID 135528453
2-[[3-[5-hydroxy-2-isopentyl-3-oxo-6-(2-thienyl)pyridazin-4-yl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]oxy]acetonitrile
CID 135874064
5-hydroxy-2-isopentyl-4-(7-methoxy-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-3-yl)-6-(2-thienyl)pyridazin-3-one
CID 135525593
2-[[3-(5-hydroxy-2-isopentyl-3-oxo-6-propyl-pyridazin-4-yl)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]oxy]acetamide
CID 135414263
2-[[3-(5-hydroxy-2,6-diisopentyl-3-oxo-pyridazin-4-yl)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]oxy]acetamide
CID 135414499
2-[[3-[2-benzyl-5-hydroxy-3-oxo-6-(2-thienyl)pyridazin-4-yl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]oxy]acetamide
CID 135438391
4-hydroxy-1-isopentyl-3-(7-methoxy-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-3-yl)quinolin-2-one
CID 135450024
2-[[3-[6-tert-butyl-2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-pyridazin-4-yl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]oxy]acetamide
CID 135467937
2-[[3-[5-hydroxy-2-isopentyl-6-(3-methyl-2-thienyl)-3-oxo-pyridazin-4-yl]-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]oxy]acetamide
CID 135489415
2-[[3-(6-butyl-5-hydroxy-2-isopentyl-3-oxo-pyridazin-4-yl)-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-7-yl]oxy]acetamide
CID 135505834
4-hydroxy-3-(7-hydroxy-1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-3-yl)-1-isopentyl-quinolin-2-one
CID 135532798

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one?
The IUPAC name of 5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one (CID 135566418) is 5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one.
What is the SMILES notation for 5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one?
The canonical SMILES for 5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one is COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3ccccc3)nn(CCC(C)C)c1=O)N2.
What is the InChIKey of 5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one?
The InChIKey is HTTWNUWLEOXVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26).
What are the key properties of 5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one?
5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one has a molecular weight of 468.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3-one is sourced from PubChem (CID 135566418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).