ethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one

C21H25N5O2S2 — CID 143247305

IUPACethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one
SMILESCC.CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccncc3SN2)c1=O
InChIInChI=1S/C19H19N5O2S2.C2H6/c1-11(2)6-8-24-19(26)15(17(25)16(22-24)13-4-3-9-27-13)18-21-12-5-7-20-10-14(12)28-23-18;1-2/h3-5,7,9-11,25H,6,8H2,1-2H3,(H,21,23);1-2H3
InChIKeyXPWXWXMXCBRSTO-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.83
Rot. Bonds5

About ethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one

ethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one (PubChem CID 143247305) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is ethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Nameethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one
PubChem CID143247305
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Nameethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one
SMILESCC.CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccncc3SN2)c1=O
InChIInChI=1S/C19H19N5O2S2.C2H6/c1-11(2)6-8-24-19(26)15(17(25)16(22-24)13-4-3-9-27-13)18-21-12-5-7-20-10-14(12)28-23-18;1-2/h3-5,7,9-11,25H,6,8H2,1-2H3,(H,21,23);1-2H3
InChIKeyXPWXWXMXCBRSTO-UHFFFAOYSA-N
XLogP4.83
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-(3-methylbutyl)-4-[7-[(methylsulfanylamino)methyl]-2H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-6-thiophen-2-ylpyridazin-3-one
CID 143912256
4-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-5-hydroxy-2-(3-methylbutyl)-6-thiophen-2-ylpyridazin-3-one
CID 59706375
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-[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
4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one
CID 143717781
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
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
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
N-[3-(2-benzyl-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide;N-[3-[2-(cyclopropylmethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide;N-[3-[2-(3,3-dimethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide;N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide;N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide;methane
CID 157474115
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

Frequently Asked Questions

What is the IUPAC name of ethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 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) is ethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for ethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for ethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one is CC.CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccncc3SN2)c1=O.
What is the InChIKey of ethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is XPWXWXMXCBRSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S2.C2H6/c1-11(2)6-8-24-19(26)15(17(25)16(22-24)13-4-3-9-27-13)18-21-12-5-7-20-10-14(12)28-23-18;1-2/h3-5,7,9-11,25H,6,8H2,1-2H3,(H,21,23);1-2H3.
What are the key properties of ethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one?
ethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 443.60 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-hydroxy-2-(3-methylbutyl)-4-(2H-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 143247305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).