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

C21H18N4O3S — CID 118492324

IUPAC3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid
SMILESCCC1(C(=O)O)NN(c2cccc(Sc3cccnc3)c2)c2ncccc2C1=O
InChIInChI=1S/C21H18N4O3S/c1-2-21(20(27)28)18(26)17-9-5-11-23-19(17)25(24-21)14-6-3-7-15(12-14)29-16-8-4-10-22-13-16/h3-13,24H,2H2,1H3,(H,27,28)
InChIKeyOXAIYULLDKEFJM-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.70
Rot. Bonds5

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

3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid (PubChem CID 118492324) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid
PubChem CID118492324
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid
SMILESCCC1(C(=O)O)NN(c2cccc(Sc3cccnc3)c2)c2ncccc2C1=O
InChIInChI=1S/C21H18N4O3S/c1-2-21(20(27)28)18(26)17-9-5-11-23-19(17)25(24-21)14-6-3-7-15(12-14)29-16-8-4-10-22-13-16/h3-13,24H,2H2,1H3,(H,27,28)
InChIKeyOXAIYULLDKEFJM-UHFFFAOYSA-N
XLogP3.70
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid?
The IUPAC name of 3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid (CID 118492324) is 3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid is CCC1(C(=O)O)NN(c2cccc(Sc3cccnc3)c2)c2ncccc2C1=O.
What is the InChIKey of 3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid?
The InChIKey is OXAIYULLDKEFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-2-21(20(27)28)18(26)17-9-5-11-23-19(17)25(24-21)14-6-3-7-15(12-14)29-16-8-4-10-22-13-16/h3-13,24H,2H2,1H3,(H,27,28).
What are the key properties of 3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid?
3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid has a molecular weight of 406.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-oxo-1-(3-pyridin-3-ylsulfanylphenyl)-2H-pyrido[2,3-c]pyridazine-3-carboxylic acid is sourced from PubChem (CID 118492324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).