3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine

C20H17N3O3S2 — CID 155539147

IUPAC3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine
SMILESCS(=O)c1ccc(-c2cnc3ccc(-c4ccc(S(C)(=O)=O)cc4)nn23)cc1
InChIInChI=1S/C20H17N3O3S2/c1-27(24)16-7-3-15(4-8-16)19-13-21-20-12-11-18(22-23(19)20)14-5-9-17(10-6-14)28(2,25)26/h3-13H,1-2H3
InChIKeyPQMZIGBJWAGSBE-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.20
Rot. Bonds4

About 3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine

3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine (PubChem CID 155539147) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine
PubChem CID155539147
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine
SMILESCS(=O)c1ccc(-c2cnc3ccc(-c4ccc(S(C)(=O)=O)cc4)nn23)cc1
InChIInChI=1S/C20H17N3O3S2/c1-27(24)16-7-3-15(4-8-16)19-13-21-20-12-11-18(22-23(19)20)14-5-9-17(10-6-14)28(2,25)26/h3-13H,1-2H3
InChIKeyPQMZIGBJWAGSBE-UHFFFAOYSA-N
XLogP3.20
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine?
The IUPAC name of 3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine (CID 155539147) is 3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine is CS(=O)c1ccc(-c2cnc3ccc(-c4ccc(S(C)(=O)=O)cc4)nn23)cc1.
What is the InChIKey of 3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine?
The InChIKey is PQMZIGBJWAGSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-27(24)16-7-3-15(4-8-16)19-13-21-20-12-11-18(22-23(19)20)14-5-9-17(10-6-14)28(2,25)26/h3-13H,1-2H3.
What are the key properties of 3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine?
3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine has a molecular weight of 411.51 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfinylphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 155539147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).