4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide

C19H18N4O6S — CID 41246788

IUPAC4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide
SMILESCOc1cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H18N4O6S/c1-27-15-10-12(14(23(25)26)11-16(15)28-2)19(24)20-7-8-29-18-6-5-13(21-22-18)17-4-3-9-30-17/h3-6,9-11H,7-8H2,1-2H3,(H,20,24)
InChIKeyJYURLKQRPVJZRH-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.94
Rot. Bonds9

About 4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide

4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide (PubChem CID 41246788) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide.

Molecular Properties

Compound Name4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide
PubChem CID41246788
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Name4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide
SMILESCOc1cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H18N4O6S/c1-27-15-10-12(14(23(25)26)11-16(15)28-2)19(24)20-7-8-29-18-6-5-13(21-22-18)17-4-3-9-30-17/h3-6,9-11H,7-8H2,1-2H3,(H,20,24)
InChIKeyJYURLKQRPVJZRH-UHFFFAOYSA-N
XLogP2.94
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide
CID 41246812
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
8-ethoxy-2-oxo-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]chromene-3-carboxamide
CID 41246831
5-bromo-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]furan-2-carboxamide
CID 41246804
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 30834319
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 46520903
4,5-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-2-nitrobenzamide
CID 90491868
N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide
CID 90499855
N-(3-aminobutyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide;hydrochloride
CID 119496680
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
5-fluoro-2-methoxy-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzenesulfonamide
CID 41246978

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide?
The IUPAC name of 4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide (CID 41246788) is 4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide.
What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide?
The canonical SMILES for 4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide is COc1cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide?
The InChIKey is JYURLKQRPVJZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c1-27-15-10-12(14(23(25)26)11-16(15)28-2)19(24)20-7-8-29-18-6-5-13(21-22-18)17-4-3-9-30-17/h3-6,9-11H,7-8H2,1-2H3,(H,20,24).
What are the key properties of 4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide?
4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide has a molecular weight of 430.44 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide is sourced from PubChem (CID 41246788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).