(6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate

C24H28N4O5S — CID 11504004

IUPAC(6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate
SMILESCCOC(=O)CCCCCOC(=O)c1c(-c2cccs2)nn(CC)c(=O)c1Nc1cccnc1
InChIInChI=1S/C24H28N4O5S/c1-3-28-23(30)22(26-17-10-8-13-25-16-17)20(21(27-28)18-11-9-15-34-18)24(31)33-14-7-5-6-12-19(29)32-4-2/h8-11,13,15-16,26H,3-7,12,14H2,1-2H3
InChIKeyQEMJCZNMKBWERK-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.41
Rot. Bonds12

About (6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate

(6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate (PubChem CID 11504004) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is (6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate.

Molecular Properties

Compound Name(6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate
PubChem CID11504004
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name(6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate
SMILESCCOC(=O)CCCCCOC(=O)c1c(-c2cccs2)nn(CC)c(=O)c1Nc1cccnc1
InChIInChI=1S/C24H28N4O5S/c1-3-28-23(30)22(26-17-10-8-13-25-16-17)20(21(27-28)18-11-9-15-34-18)24(31)33-14-7-5-6-12-19(29)32-4-2/h8-11,13,15-16,26H,3-7,12,14H2,1-2H3
InChIKeyQEMJCZNMKBWERK-UHFFFAOYSA-N
XLogP4.41
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-ethyl-3-(4-methylphenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
CID 11653739
methyl 4-[1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazin-4-yl]butanoate
CID 90916888
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-3-ylpyridazine-4-carboxylate
CID 68893655
cyclohexyloxycarbonyloxymethyl 1-ethyl-3-(4-fluorophenyl)-6-oxo-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
CID 68893658
3-[4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazin-3-yl]-2-methylbenzoic acid
CID 69139320
1-cyclohexyloxycarbonyloxyethyl 1-ethyl-6-oxo-3-phenyl-5-(pyridin-3-ylamino)pyridazine-4-carboxylate
CID 11634821
propanoyloxymethyl 1-ethyl-5-[(4-methyl-3-pyridinyl)amino]-6-oxo-3-phenylpyridazine-4-carboxylate
CID 68897361
3-methylbutyl 4-acetyl-1-ethyl-6-oxo-5-(pyridin-3-ylamino)pyridazine-3-carboxylate;propan-2-yl 4-acetyl-1-ethyl-5-(isoquinolin-4-ylamino)-6-oxopyridazine-3-carboxylate
CID 158182800
ethyl 3-(pyridin-3-ylamino)propanoate;hydrochloride
CID 172819614
ethyl 5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazine-4-carboxylate
CID 54693621
5-acetyl-4-amino-2-butyl-6-thiophen-2-ylpyridazin-3-one
CID 16756418
(pyridin-3-ylamino) decanoate
CID 150161934

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate?
The IUPAC name of (6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate (CID 11504004) is (6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate.
What is the SMILES notation for (6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate?
The canonical SMILES for (6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate is CCOC(=O)CCCCCOC(=O)c1c(-c2cccs2)nn(CC)c(=O)c1Nc1cccnc1.
What is the InChIKey of (6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate?
The InChIKey is QEMJCZNMKBWERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-3-28-23(30)22(26-17-10-8-13-25-16-17)20(21(27-28)18-11-9-15-34-18)24(31)33-14-7-5-6-12-19(29)32-4-2/h8-11,13,15-16,26H,3-7,12,14H2,1-2H3.
What are the key properties of (6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate?
(6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-6-oxohexyl) 1-ethyl-6-oxo-5-(pyridin-3-ylamino)-3-thiophen-2-ylpyridazine-4-carboxylate is sourced from PubChem (CID 11504004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).