methyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate

C14H13N3O2S2 — CID 71578669

IUPACmethyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccc2ncc(-c3cccs3)n2n1
InChIInChI=1S/C14H13N3O2S2/c1-9(14(18)19-2)21-13-6-5-12-15-8-10(17(12)16-13)11-4-3-7-20-11/h3-9H,1-2H3
InChIKeyYLJAVFRABAJJBD-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.11
Rot. Bonds4

About methyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate

methyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate (PubChem CID 71578669) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is methyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate
PubChem CID71578669
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Namemethyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccc2ncc(-c3cccs3)n2n1
InChIInChI=1S/C14H13N3O2S2/c1-9(14(18)19-2)21-13-6-5-12-15-8-10(17(12)16-13)11-4-3-7-20-11/h3-9H,1-2H3
InChIKeyYLJAVFRABAJJBD-UHFFFAOYSA-N
XLogP3.11
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate (CID 71578669) is methyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate is COC(=O)C(C)Sc1ccc2ncc(-c3cccs3)n2n1.
What is the InChIKey of methyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate?
The InChIKey is YLJAVFRABAJJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-9(14(18)19-2)21-13-6-5-12-15-8-10(17(12)16-13)11-4-3-7-20-11/h3-9H,1-2H3.
What are the key properties of methyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate?
methyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate has a molecular weight of 319.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-thiophen-2-ylimidazo[1,2-b]pyridazin-6-yl)sulfanylpropanoate is sourced from PubChem (CID 71578669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).