3-(1-benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine

C19H19N3O2S — CID 71538109

IUPAC3-(1-benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine
SMILESCSCCCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1
InChIInChI=1S/C19H19N3O2S/c1-25-11-5-4-10-23-19-9-8-18-20-13-15(22(18)21-19)17-12-14-6-2-3-7-16(14)24-17/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyIEOACKAOCBHSME-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.66
Rot. Bonds7

About 3-(1-benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine

3-(1-benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine (PubChem CID 71538109) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine
PubChem CID71538109
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-(1-benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine
SMILESCSCCCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1
InChIInChI=1S/C19H19N3O2S/c1-25-11-5-4-10-23-19-9-8-18-20-13-15(22(18)21-19)17-12-14-6-2-3-7-16(14)24-17/h2-3,6-9,12-13H,4-5,10-11H2,1H3
InChIKeyIEOACKAOCBHSME-UHFFFAOYSA-N
XLogP4.66
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.66
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-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine?
The IUPAC name of 3-(1-benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine (CID 71538109) is 3-(1-benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-(1-benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine is CSCCCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine?
The InChIKey is IEOACKAOCBHSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-25-11-5-4-10-23-19-9-8-18-20-13-15(22(18)21-19)17-12-14-6-2-3-7-16(14)24-17/h2-3,6-9,12-13H,4-5,10-11H2,1H3.
What are the key properties of 3-(1-benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine?
3-(1-benzofuran-2-yl)-6-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine has a molecular weight of 353.45 g/mol, XLogP of 4.66, 7 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-(4-methylsulfanylbutoxy)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 71538109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).