2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide

C23H27N5O6S2 — CID 143247357

IUPAC2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(O)(O)c3cc(OCC(N)=O)ccc3N2)c1=O
InChIInChI=1S/C23H27N5O6S2/c1-23(2,3)8-9-28-22(31)18(20(30)19(26-28)15-5-4-10-35-15)21-25-14-7-6-13(34-12-17(24)29)11-16(14)36(32,33)27-21/h4-7,10-11,30,32-33H,8-9,12H2,1-3H3,(H2,24,29)(H,25,27)
InChIKeyIGQBPQJSMQQXST-UHFFFAOYSA-N
MW533.63 g/mol
LogP3.87
Rot. Bonds7

About 2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide

2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 143247357) has the molecular formula C23H27N5O6S2 and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide
PubChem CID143247357
Molecular FormulaC23H27N5O6S2
Molecular Weight533.63 g/mol
Exact Mass533.14
IUPAC Name2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(O)(O)c3cc(OCC(N)=O)ccc3N2)c1=O
InChIInChI=1S/C23H27N5O6S2/c1-23(2,3)8-9-28-22(31)18(20(30)19(26-28)15-5-4-10-35-15)21-25-14-7-6-13(34-12-17(24)29)11-16(14)36(32,33)27-21/h4-7,10-11,30,32-33H,8-9,12H2,1-3H3,(H2,24,29)(H,25,27)
InChIKeyIGQBPQJSMQQXST-UHFFFAOYSA-N
XLogP3.87
TPSA172.29 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
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
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-(2-cyclopropylethyl)-5-hydroxy-6-thiophen-2-yl-4-(1,1,7-trihydroxy-4H-1,2,4-benzotriazin-1-ium-3-yl)pyridazin-3-one
CID 163990204
2-(3,3-dimethylbutyl)-5-hydroxy-4-(1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-6-propan-2-ylpyridazin-3-one
CID 143247368
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-(7-amino-1-hydroxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-3-yl)-5-hydroxy-6-thiophen-2-yl-2-(4,4,4-trifluoro-3-methylbutyl)pyridazin-3-one
CID 136634732

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The IUPAC name of 2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 143247357) is 2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide.
What is the SMILES notation for 2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The canonical SMILES for 2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide is CC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(O)(O)c3cc(OCC(N)=O)ccc3N2)c1=O.
What is the InChIKey of 2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The InChIKey is IGQBPQJSMQQXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O6S2/c1-23(2,3)8-9-28-22(31)18(20(30)19(26-28)15-5-4-10-35-15)21-25-14-7-6-13(34-12-17(24)29)11-16(14)36(32,33)27-21/h4-7,10-11,30,32-33H,8-9,12H2,1-3H3,(H2,24,29)(H,25,27).
What are the key properties of 2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide?
2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 533.63 g/mol, XLogP of 3.87, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dihydroxy-4H-1λ4,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 143247357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).