2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide

C19H16N4O4S — CID 7502877

IUPAC2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCOc1cccc(-c2ccc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nn2)c1
InChIInChI=1S/C19H16N4O4S/c1-27-16-7-2-4-13(10-16)17-8-9-19(22-21-17)28-12-18(24)20-14-5-3-6-15(11-14)23(25)26/h2-11H,12H2,1H3,(H,20,24)
InChIKeySOVIANISORQGIF-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.79
Rot. Bonds7

About 2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide

2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide (PubChem CID 7502877) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide
PubChem CID7502877
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCOc1cccc(-c2ccc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nn2)c1
InChIInChI=1S/C19H16N4O4S/c1-27-16-7-2-4-13(10-16)17-8-9-19(22-21-17)28-12-18(24)20-14-5-3-6-15(11-14)23(25)26/h2-11H,12H2,1H3,(H,20,24)
InChIKeySOVIANISORQGIF-UHFFFAOYSA-N
XLogP3.79
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-nitrophenyl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 7502592
N-(3-methylphenyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502695
N-(3-fluorophenyl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502874
N-(3-nitrophenyl)-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylacetamide
CID 7222495
N-(3-methoxyphenyl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502738
N-(3-fluoro-4-methylphenyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 8541966
N-(1,3-benzodioxol-5-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502861
N-(furan-2-yl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936677
2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 7502849
N-(5-methyl-1,2-oxazol-3-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7205910
N-(3-methyl-1,2-oxazol-5-yl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 45497454
N-(2-fluorophenyl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502862

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide (CID 7502877) is 2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide is COc1cccc(-c2ccc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nn2)c1.
What is the InChIKey of 2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The InChIKey is SOVIANISORQGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-27-16-7-2-4-13(10-16)17-8-9-19(22-21-17)28-12-18(24)20-14-5-3-6-15(11-14)23(25)26/h2-11H,12H2,1H3,(H,20,24).
What are the key properties of 2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide has a molecular weight of 396.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 7502877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).