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

C20H20N5O5S+ — CID 163990204

IUPAC2-(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
SMILESO=c1c(C2=N[N+](O)(O)c3cc(O)ccc3N2)c(O)c(-c2cccs2)nn1CCC1CC1
InChIInChI=1S/C20H19N5O5S/c26-12-5-6-13-14(10-12)25(29,30)23-19(21-13)16-18(27)17(15-2-1-9-31-15)22-24(20(16)28)8-7-11-3-4-11/h1-2,5-6,9-11,29-30H,3-4,7-8H2,(H2-,21,22,23,26,27,28)/p+1
InChIKeyAZGXGQDSUXZMAA-UHFFFAOYSA-O
MW442.48 g/mol
LogP3.06
Rot. Bonds5

About 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

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 (PubChem CID 163990204) has the molecular formula C20H20N5O5S+ and a molecular weight of 442.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID163990204
Molecular FormulaC20H20N5O5S+
Molecular Weight442.48 g/mol
Exact Mass442.12
IUPAC Name2-(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
SMILESO=c1c(C2=N[N+](O)(O)c3cc(O)ccc3N2)c(O)c(-c2cccs2)nn1CCC1CC1
InChIInChI=1S/C20H19N5O5S/c26-12-5-6-13-14(10-12)25(29,30)23-19(21-13)16-18(27)17(15-2-1-9-31-15)22-24(20(16)28)8-7-11-3-4-11/h1-2,5-6,9-11,29-30H,3-4,7-8H2,(H2-,21,22,23,26,27,28)/p+1
InChIKeyAZGXGQDSUXZMAA-UHFFFAOYSA-O
XLogP3.06
TPSA140.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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
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
2-(cyclopropylmethyl)-5-hydroxy-4-[7-(methylsulfanylamino)-4H-1,4-benzothiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one
CID 143662104
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
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-[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
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
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
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c(C2=N[N+](O)(O)c3cc(O)ccc3N2)c(O)c(-c2cccs2)nn1CCC1CC1.
What is the InChIKey of 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?
The InChIKey is AZGXGQDSUXZMAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19N5O5S/c26-12-5-6-13-14(10-12)25(29,30)23-19(21-13)16-18(27)17(15-2-1-9-31-15)22-24(20(16)28)8-7-11-3-4-11/h1-2,5-6,9-11,29-30H,3-4,7-8H2,(H2-,21,22,23,26,27,28)/p+1.
What are the key properties of 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?
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 has a molecular weight of 442.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163990204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).