3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine

C18H17N3O2S — CID 71538106

IUPAC3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine
SMILESCSCCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1
InChIInChI=1S/C18H17N3O2S/c1-24-10-4-9-22-18-8-7-17-19-12-14(21(17)20-18)16-11-13-5-2-3-6-15(13)23-16/h2-3,5-8,11-12H,4,9-10H2,1H3
InChIKeyNILXTZBRELPADO-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.27
Rot. Bonds6

About 3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine

3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine (PubChem CID 71538106) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine
PubChem CID71538106
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine
SMILESCSCCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1
InChIInChI=1S/C18H17N3O2S/c1-24-10-4-9-22-18-8-7-17-19-12-14(21(17)20-18)16-11-13-5-2-3-6-15(13)23-16/h2-3,5-8,11-12H,4,9-10H2,1H3
InChIKeyNILXTZBRELPADO-UHFFFAOYSA-N
XLogP4.27
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine?
The IUPAC name of 3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine (CID 71538106) is 3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine is CSCCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine?
The InChIKey is NILXTZBRELPADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-24-10-4-9-22-18-8-7-17-19-12-14(21(17)20-18)16-11-13-5-2-3-6-15(13)23-16/h2-3,5-8,11-12H,4,9-10H2,1H3.
What are the key properties of 3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine?
3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine has a molecular weight of 339.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-6-(3-methylsulfanylpropoxy)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 71538106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).