N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide

C18H16BrN3O2S — CID 71699059

IUPACN-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide
SMILESCc1cc(Cc2ccsc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C18H16BrN3O2S/c1-12-8-14(9-13-6-7-25-11-13)18(24)22(21-12)10-17(23)20-16-4-2-15(19)3-5-16/h2-8,11H,9-10H2,1H3,(H,20,23)
InChIKeyCCHQYZAAGWDVKT-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.61
Rot. Bonds5

About N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide

N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide (PubChem CID 71699059) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide
PubChem CID71699059
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC NameN-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide
SMILESCc1cc(Cc2ccsc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C18H16BrN3O2S/c1-12-8-14(9-13-6-7-25-11-13)18(24)22(21-12)10-17(23)20-16-4-2-15(19)3-5-16/h2-8,11H,9-10H2,1H3,(H,20,23)
InChIKeyCCHQYZAAGWDVKT-UHFFFAOYSA-N
XLogP3.61
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2,3-dimethylphenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
CID 6499077
N-(4-bromo-3,5-dimethylphenyl)-2-[6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl]acetamide
CID 6499078
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-methyl-phenyl)-N'-{2-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-ethyl}-oxalamide
CID 2300634
N-(4-Bromo-2-fluorophenyl)-2-{2-methyl-4-oxo-4H,5H-thieno[3,2-C]pyridin-5-YL}acetamide
CID 46395976
N-(3-Bromophenyl)-2-{2-methyl-4-oxo-4H,5H-thieno[3,2-C]pyridin-5-YL}acetamide
CID 46396011
5-Acetyl-2-ethyl-6-thiophen-3-yl-4-(3,4,5-trifluoroanilino)pyridazin-3-one
CID 68486029
2-[3-(4-methylthiophen-2-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 163440868
N-[(1R)-1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide
CID 167473574
N-(4-ethyl-2-fluorophenyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetamide
CID 169842707
N-[1-(5-bromothiophen-2-yl)ethyl]-1-[3-(dimethylcarbamoyl)-2-fluorophenyl]-6-oxopyridazine-3-carboxamide
CID 175583096

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide (CID 71699059) is N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide is Cc1cc(Cc2ccsc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1.
What is the InChIKey of N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide?
The InChIKey is CCHQYZAAGWDVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-12-8-14(9-13-6-7-25-11-13)18(24)22(21-12)10-17(23)20-16-4-2-15(19)3-5-16/h2-8,11H,9-10H2,1H3,(H,20,23).
What are the key properties of N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide?
N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide has a molecular weight of 418.32 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3-methyl-6-oxo-5-(thiophen-3-ylmethyl)pyridazin-1-yl]acetamide is sourced from PubChem (CID 71699059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).