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

C40H28N8O6S2 — CID 162087945

IUPACethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid
SMILESCCOC(=O)c1nn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O.O=C(O)c1nn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O
InChIInChI=1S/C21H16N4O3S.C19H12N4O3S/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;24-17-15-7-3-9-21-18(15)23(22-16(17)19(25)26)12-4-1-5-13(10-12)27-14-6-2-8-20-11-14/h3-13H,2H2,1H3;1-11H,(H,25,26)
InChIKeyZDFHFKJAFRZZTI-UHFFFAOYSA-N
MW780.85 g/mol
LogP6.53
Rot. Bonds9

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

ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid (PubChem CID 162087945) has the molecular formula C40H28N8O6S2 and a molecular weight of 780.85 g/mol. Its IUPAC name is ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid
PubChem CID162087945
Molecular FormulaC40H28N8O6S2
Molecular Weight780.85 g/mol
Exact Mass780.16
IUPAC Nameethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid
SMILESCCOC(=O)c1nn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O.O=C(O)c1nn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O
InChIInChI=1S/C21H16N4O3S.C19H12N4O3S/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;24-17-15-7-3-9-21-18(15)23(22-16(17)19(25)26)12-4-1-5-13(10-12)27-14-6-2-8-20-11-14/h3-13H,2H2,1H3;1-11H,(H,25,26)
InChIKeyZDFHFKJAFRZZTI-UHFFFAOYSA-N
XLogP6.53
TPSA184.94 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-Oxo-1-(3-(pyridin-3-ylthio)phenyl)-1,4-dihydropyridino[2,3-c]pyridazine-3-carboxylic acid
CID 118492323
3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid
CID 118492324
Ethyl 4-oxo-1-(3-(pyridin-3-ylthio)phenyl)-1,4-dihydropyridino[2,3-c]pyridazine-3-carboxylate
CID 118492325
1-[3-(1-Oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
CID 118500447
Ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate
CID 118500448
1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
CID 118500656
ethyl 1-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylate
CID 118500657
Ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylate
CID 141328046
4-Oxo-1-(3-pyridin-3-ylsulfanylphenyl)-1,8-naphthyridine-3-carboxylic acid
CID 141328052
Ethyl 1-[3-(1-oxidopyridin-1-ium-3-yl)sulfanylphenyl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 141328054
N-cyclopropyl-1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide;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;1-[3-(1-oxidopyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxylic acid
CID 157212535
Ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate
CID 157326010

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid?
The IUPAC name of ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid (CID 162087945) is ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid.
What is the SMILES notation for ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid?
The canonical SMILES for ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid is CCOC(=O)c1nn(-c2cccc(Sc3cccnc3)c2)c2ncccc2c1=O.O=C(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;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid?
The InChIKey is ZDFHFKJAFRZZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S.C19H12N4O3S/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;24-17-15-7-3-9-21-18(15)23(22-16(17)19(25)26)12-4-1-5-13(10-12)27-14-6-2-8-20-11-14/h3-13H,2H2,1H3;1-11H,(H,25,26).
What are the key properties of ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid?
ethyl 4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylate;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid has a molecular weight of 780.85 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 15 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;4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)pyrido[2,3-c]pyridazine-3-carboxylic acid is sourced from PubChem (CID 162087945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).