2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone

C16H11N3O4S — CID 7207274

IUPAC2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1ccc(-c2ccco2)nn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11N3O4S/c20-14(11-3-1-4-12(9-11)19(21)22)10-24-16-7-6-13(17-18-16)15-5-2-8-23-15/h1-9H,10H2
InChIKeyLEENAAOZXCFOQZ-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.62
Rot. Bonds6

About 2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone

2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone (PubChem CID 7207274) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone
PubChem CID7207274
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC Name2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1ccc(-c2ccco2)nn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11N3O4S/c20-14(11-3-1-4-12(9-11)19(21)22)10-24-16-7-6-13(17-18-16)15-5-2-8-23-15/h1-9H,10H2
InChIKeyLEENAAOZXCFOQZ-UHFFFAOYSA-N
XLogP3.62
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone (CID 7207274) is 2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone is O=C(CSc1ccc(-c2ccco2)nn1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The InChIKey is LEENAAOZXCFOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S/c20-14(11-3-1-4-12(9-11)19(21)22)10-24-16-7-6-13(17-18-16)15-5-2-8-23-15/h1-9H,10H2.
What are the key properties of 2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone has a molecular weight of 341.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(furan-2-yl)pyridazin-3-yl]sulfanyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 7207274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).