ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate

C42H32N8O9S2 — CID 158026061

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

ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate (PubChem CID 158026061) has the molecular formula C42H32N8O9S2 and a molecular weight of 856.90 g/mol. Its IUPAC name is ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate
• PubChem CID: 158026061
• Molecular Formula: C42H32N8O9S2
• Molecular Weight: 856.90 g/mol
• Exact Mass: 856.17
• IUPAC Name: ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O.CCOC(=O)c1nn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O
• InChI: InChI=1S/C21H16N4O6S.C21H16N4O3S/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;1-2-28-21(27)18-19(26)17-9-5-11-23-20(17)25(24-18)14-6-3-7-15(12-14)29-16-8-4-10-22-13-16/h3-13H,2H2,1H3;3-13H,2H2,1H3
• InChIKey: FGPSOCKJKJBIDG-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 222.13 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.90
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[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;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate (CID 158026061) is ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[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;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[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;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+]([O-])c3)c2)c2ncccc2c1=O.CCOC(=O)c1nn(-c2cccc(Sc3cccnc3)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;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate?

The InChIKey is FGPSOCKJKJBIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6S.C21H16N4O3S/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;1-2-28-21(27)18-19(26)17-9-5-11-23-20(17)25(24-18)14-6-3-7-15(12-14)29-16-8-4-10-22-13-16/h3-13H,2H2,1H3;3-13H,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 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate?

ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate has a molecular weight of 856.90 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 17 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;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate is sourced from PubChem (CID 158026061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).