N-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide

C18H16BrN3O2S — CID 6499078

IUPACN-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
SMILESCc1cc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)cc(C)c1Br
InChIInChI=1S/C18H16BrN3O2S/c1-11-8-13(9-12(2)18(11)19)20-16(23)10-22-17(24)6-5-14(21-22)15-4-3-7-25-15/h3-9H,10H2,1-2H3,(H,20,23)
InChIKeyVYEDZZQDCLNVJB-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.99
Rot. Bonds4

About N-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide

N-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide (PubChem CID 6499078) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
PubChem CID6499078
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
SMILESCc1cc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)cc(C)c1Br
InChIInChI=1S/C18H16BrN3O2S/c1-11-8-13(9-12(2)18(11)19)20-16(23)10-22-17(24)6-5-14(21-22)15-4-3-7-25-15/h3-9H,10H2,1-2H3,(H,20,23)
InChIKeyVYEDZZQDCLNVJB-UHFFFAOYSA-N
XLogP3.99
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-Dimethyl-phenyl)-2-(6-oxo-3-thiophen-2-yl-6H-pyridazin-1-yl)-acetamide
CID 6499073
N-(4-bromo-2,3-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
CID 6499077
N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide
CID 71699059
N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-2-ylmethyl)pyridazin-1-yl]acetamide
CID 71699060
N-(4-Bromo-phenyl)-2-(6-oxo-3-thiophen-2-yl-6H-pyridazin-1-yl)-acetamide
CID 6499066
N-(4-Bromo-3-methylphenyl)-2-[N-methyl5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamido]acetamide
CID 20926913
N'-[(1E)-1-(5-Bromothiophen-2-YL)ethylidene]-2-[(3-methylphenyl)amino]acetohydrazide
CID 21157533
1-(3,5-Dimethylphenyl)-3-{2-[6-oxo-3-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]ethyl}urea
CID 25816947
N-(4-bromo-3-methylphenyl)-2-(6-oxo-3-(phenylsulfonyl)pyridazin-1(6H)-yl)acetamide
CID 30849545
N-(4-ethyl-2-fluorophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
CID 169842707
2-[6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 6499079
N-(3-fluoro-4-methylphenyl)-2-(6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl)acetamide
CID 7659575

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide (CID 6499078) is N-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide is Cc1cc(NC(=O)Cn2nc(-c3cccs3)ccc2=O)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide?
The InChIKey is VYEDZZQDCLNVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-11-8-13(9-12(2)18(11)19)20-16(23)10-22-17(24)6-5-14(21-22)15-4-3-7-25-15/h3-9H,10H2,1-2H3,(H,20,23).
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide?
N-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide has a molecular weight of 418.32 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide is sourced from PubChem (CID 6499078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).