5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid

C20H15N3O3S — CID 126212788

IUPAC5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c(/C=C/c3cccs3)c(C#N)c2=O)cc1C
InChIInChI=1S/C20H15N3O3S/c1-12-5-6-14(10-13(12)2)23-19(24)17(11-21)16(18(22-23)20(25)26)8-7-15-4-3-9-27-15/h3-10H,1-2H3,(H,25,26)/b8-7+
InChIKeyXEUWNSMJCBDXBI-BQYQJAHWSA-N
MW377.43 g/mol
LogP3.65
Rot. Bonds4

About 5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid

5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid (PubChem CID 126212788) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid
PubChem CID126212788
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c(/C=C/c3cccs3)c(C#N)c2=O)cc1C
InChIInChI=1S/C20H15N3O3S/c1-12-5-6-14(10-13(12)2)23-19(24)17(11-21)16(18(22-23)20(25)26)8-7-15-4-3-9-27-15/h3-10H,1-2H3,(H,25,26)/b8-7+
InChIKeyXEUWNSMJCBDXBI-BQYQJAHWSA-N
XLogP3.65
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid?
The IUPAC name of 5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid (CID 126212788) is 5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid?
The canonical SMILES for 5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)c(/C=C/c3cccs3)c(C#N)c2=O)cc1C.
What is the InChIKey of 5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid?
The InChIKey is XEUWNSMJCBDXBI-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-12-5-6-14(10-13(12)2)23-19(24)17(11-21)16(18(22-23)20(25)26)8-7-15-4-3-9-27-15/h3-10H,1-2H3,(H,25,26)/b8-7+.
What are the key properties of 5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid?
5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid has a molecular weight of 377.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-(3,4-dimethylphenyl)-6-oxo-4-[(E)-2-thiophen-2-ylethenyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 126212788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).