[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C19H17N5O3S — CID 71535015

IUPAC[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(CCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1)=NC#N
InChIInChI=1S/C19H17N5O3S/c1-28(25,22-13-20)10-4-9-26-19-8-7-18-21-12-15(24(18)23-19)17-11-14-5-2-3-6-16(14)27-17/h2-3,5-8,11-12H,4,9-10H2,1H3
InChIKeyIHUSDVVWAWWCBX-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.49
Rot. Bonds6

About [3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 71535015) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is [3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID71535015
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(CCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1)=NC#N
InChIInChI=1S/C19H17N5O3S/c1-28(25,22-13-20)10-4-9-26-19-8-7-18-21-12-15(24(18)23-19)17-11-14-5-2-3-6-16(14)27-17/h2-3,5-8,11-12H,4,9-10H2,1H3
InChIKeyIHUSDVVWAWWCBX-UHFFFAOYSA-N
XLogP3.49
TPSA105.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 71535015) is [3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide is CS(=O)(CCCOc1ccc2ncc(-c3cc4ccccc4o3)n2n1)=NC#N.
What is the InChIKey of [3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is IHUSDVVWAWWCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-28(25,22-13-20)10-4-9-26-19-8-7-18-21-12-15(24(18)23-19)17-11-14-5-2-3-6-16(14)27-17/h2-3,5-8,11-12H,4,9-10H2,1H3.
What are the key properties of [3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 395.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 71535015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).