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

C21H22N4O5S2 — CID 135525593

IUPAC5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one
SMILESCOc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2
InChIInChI=1S/C21H22N4O5S2/c1-12(2)8-9-25-21(27)17(19(26)18(23-25)15-5-4-10-31-15)20-22-14-7-6-13(30-3)11-16(14)32(28,29)24-20/h4-7,10-12,26H,8-9H2,1-3H3,(H,22,24)
InChIKeyWDUGRIUDFIWVLZ-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.29
Rot. Bonds6

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

5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one (PubChem CID 135525593) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 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-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one
PubChem CID135525593
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC Name5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one
SMILESCOc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2
InChIInChI=1S/C21H22N4O5S2/c1-12(2)8-9-25-21(27)17(19(26)18(23-25)15-5-4-10-31-15)20-22-14-7-6-13(30-3)11-16(14)32(28,29)24-20/h4-7,10-12,26H,8-9H2,1-3H3,(H,22,24)
InChIKeyWDUGRIUDFIWVLZ-UHFFFAOYSA-N
XLogP3.29
TPSA122.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-thiophen-2-ylpyridazin-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-thiophen-2-ylpyridazin-3-one (CID 135525593) is 5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-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-thiophen-2-ylpyridazin-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-thiophen-2-ylpyridazin-3-one is COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)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-thiophen-2-ylpyridazin-3-one?
The InChIKey is WDUGRIUDFIWVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-12(2)8-9-25-21(27)17(19(26)18(23-25)15-5-4-10-31-15)20-22-14-7-6-13(30-3)11-16(14)32(28,29)24-20/h4-7,10-12,26H,8-9H2,1-3H3,(H,22,24).
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-thiophen-2-ylpyridazin-3-one?
5-hydroxy-4-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 474.56 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 135525593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).