3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid

C20H18N4O2S — CID 126474056

IUPAC3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1
InChIInChI=1S/C20H18N4O2S/c25-20(26)10-5-14-3-6-15(7-4-14)17-13-22-19-9-8-18(23-24(17)19)21-12-16-2-1-11-27-16/h1-4,6-9,11,13H,5,10,12H2,(H,21,23)(H,25,26)
InChIKeyCAIYAQHHNDSFSV-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.09
Rot. Bonds7

About 3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid

3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid (PubChem CID 126474056) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid
PubChem CID126474056
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1
InChIInChI=1S/C20H18N4O2S/c25-20(26)10-5-14-3-6-15(7-4-14)17-13-22-19-9-8-18(23-24(17)19)21-12-16-2-1-11-27-16/h1-4,6-9,11,13H,5,10,12H2,(H,21,23)(H,25,26)
InChIKeyCAIYAQHHNDSFSV-UHFFFAOYSA-N
XLogP4.09
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid (CID 126474056) is 3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(-c2cnc3ccc(NCc4cccs4)nn23)cc1.
What is the InChIKey of 3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid?
The InChIKey is CAIYAQHHNDSFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c25-20(26)10-5-14-3-6-15(7-4-14)17-13-22-19-9-8-18(23-24(17)19)21-12-16-2-1-11-27-16/h1-4,6-9,11,13H,5,10,12H2,(H,21,23)(H,25,26).
What are the key properties of 3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid?
3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid has a molecular weight of 378.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(thiophen-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 126474056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).