ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate

C21H16N4O6S — CID 118500448

IUPACethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIInChI=1S/C21H16N4O6S/c1-2-31-21(27)18-19(26)17-9-4-10-22-20(17)25(23-18)14-6-3-7-15(12-14)32(29,30)16-8-5-11-24(28)13-16/h3-13H,2H2,1H3
InChIKeySKCMULKVCFRTKQ-UHFFFAOYSA-N
MW452.45 g/mol
LogP1.42
Rot. Bonds5

About ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate

ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate (PubChem CID 118500448) has the molecular formula C21H16N4O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate
PubChem CID118500448
Molecular FormulaC21H16N4O6S
Molecular Weight452.45 g/mol
Exact Mass452.08
IUPAC Nameethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O
InChIInChI=1S/C21H16N4O6S/c1-2-31-21(27)18-19(26)17-9-4-10-22-20(17)25(23-18)14-6-3-7-15(12-14)32(29,30)16-8-5-11-24(28)13-16/h3-13H,2H2,1H3
InChIKeySKCMULKVCFRTKQ-UHFFFAOYSA-N
XLogP1.42
TPSA135.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate (CID 118500448) is ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O.
What is the InChIKey of ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate?
The InChIKey is SKCMULKVCFRTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6S/c1-2-31-21(27)18-19(26)17-9-4-10-22-20(17)25(23-18)14-6-3-7-15(12-14)32(29,30)16-8-5-11-24(28)13-16/h3-13H,2H2,1H3.
What are the key properties of ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate?
ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate has a molecular weight of 452.45 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate is sourced from PubChem (CID 118500448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).