ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate

C14H14N2O3S — CID 100785362

IUPACethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate
SMILESC=CCn1nc(-c2cccs2)cc(C(=O)OCC)c1=O
InChIInChI=1S/C14H14N2O3S/c1-3-7-16-13(17)10(14(18)19-4-2)9-11(15-16)12-6-5-8-20-12/h3,5-6,8-9H,1,4,7H2,2H3
InChIKeyALSCTJGBRUSVTD-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.33
Rot. Bonds5

About ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate

ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate (PubChem CID 100785362) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate
PubChem CID100785362
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Nameethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate
SMILESC=CCn1nc(-c2cccs2)cc(C(=O)OCC)c1=O
InChIInChI=1S/C14H14N2O3S/c1-3-7-16-13(17)10(14(18)19-4-2)9-11(15-16)12-6-5-8-20-12/h3,5-6,8-9H,1,4,7H2,2H3
InChIKeyALSCTJGBRUSVTD-UHFFFAOYSA-N
XLogP2.33
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-methyl-3-oxo-2-prop-2-enylpyridazine-4-carboxylate
CID 100752742
ethyl 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 43021003
ethyl 2-bromo-3-hydroxy-6-thiophen-2-ylpyridine-4-carboxylate
CID 87562816
ethyl 7-(thiophene-2-carbonyl)-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4160728
ethyl 6-(4-methoxyphenyl)-3-oxo-2-[(E)-3-phenylprop-2-enyl]pyridazine-4-carboxylate
CID 22452273
2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N,N-dimethylacetamide
CID 95857505
[2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2607247
ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 12018432
ethyl 6-(2-chlorophenyl)-3-oxo-2-propylpyridazine-4-carboxylate
CID 100785399
ethyl 4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 22009789
methyl 2-(5-amino-3-thiophen-2-ylpyrazol-1-yl)acetate
CID 121214175
diethyl 2,6-dimethyl-4-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1350520

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate?
The IUPAC name of ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate (CID 100785362) is ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate is C=CCn1nc(-c2cccs2)cc(C(=O)OCC)c1=O.
What is the InChIKey of ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate?
The InChIKey is ALSCTJGBRUSVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-3-7-16-13(17)10(14(18)19-4-2)9-11(15-16)12-6-5-8-20-12/h3,5-6,8-9H,1,4,7H2,2H3.
What are the key properties of ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate?
ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate is sourced from PubChem (CID 100785362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).