ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate

C21H16N4O3S — CID 118492325

IUPACethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O
InChIInChI=1S/C21H16N4O3S/c1-2-28-21(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
InChIKeyWXFINWPUXLXBLB-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.50
Rot. Bonds5

About ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate

ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate (PubChem CID 118492325) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate
PubChem CID118492325
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Nameethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O
InChIInChI=1S/C21H16N4O3S/c1-2-28-21(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
InChIKeyWXFINWPUXLXBLB-UHFFFAOYSA-N
XLogP3.50
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate?
The IUPAC name of ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate (CID 118492325) is ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O.
What is the InChIKey of ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate?
The InChIKey is WXFINWPUXLXBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-2-28-21(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.
What are the key properties of ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[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 404.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate is sourced from PubChem (CID 118492325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).