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

C18H16N4O4S — CID 41246812

IUPAC3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide
SMILESCc1cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O4S/c1-12-11-13(4-6-15(12)22(24)25)18(23)19-8-9-26-17-7-5-14(20-21-17)16-3-2-10-27-16/h2-7,10-11H,8-9H2,1H3,(H,19,23)
InChIKeyMPSNRCOAWDXNIJ-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.23
Rot. Bonds7

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

3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide (PubChem CID 41246812) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide
PubChem CID41246812
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide
SMILESCc1cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16N4O4S/c1-12-11-13(4-6-15(12)22(24)25)18(23)19-8-9-26-17-7-5-14(20-21-17)16-3-2-10-27-16/h2-7,10-11H,8-9H2,1H3,(H,19,23)
InChIKeyMPSNRCOAWDXNIJ-UHFFFAOYSA-N
XLogP3.23
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide
CID 41246750
4,5-dimethoxy-2-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide
CID 41246788
3-methyl-4-nitro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 92801391
3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide
CID 9144080
4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzenesulfonamide
CID 41247009
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide
CID 90499802
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 92659592
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
8-ethoxy-2-oxo-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]chromene-3-carboxamide
CID 41246831
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 7604249
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
3-methyl-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 4136814

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide (CID 41246812) is 3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide is Cc1cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide?
The InChIKey is MPSNRCOAWDXNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-12-11-13(4-6-15(12)22(24)25)18(23)19-8-9-26-17-7-5-14(20-21-17)16-3-2-10-27-16/h2-7,10-11H,8-9H2,1H3,(H,19,23).
What are the key properties of 3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide?
3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide has a molecular weight of 384.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide is sourced from PubChem (CID 41246812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).