2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid

C12H12BrN3O2S — CID 122048800

IUPAC2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)c1ccc(-c2ccc(Br)s2)nn1
InChIInChI=1S/C12H12BrN3O2S/c1-7(12(17)18)16(2)11-6-3-8(14-15-11)9-4-5-10(13)19-9/h3-7H,1-2H3,(H,17,18)
InChIKeyUNAYNPVXXMCKLK-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.88
Rot. Bonds4

About 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid

2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid (PubChem CID 122048800) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid
PubChem CID122048800
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)c1ccc(-c2ccc(Br)s2)nn1
InChIInChI=1S/C12H12BrN3O2S/c1-7(12(17)18)16(2)11-6-3-8(14-15-11)9-4-5-10(13)19-9/h3-7H,1-2H3,(H,17,18)
InChIKeyUNAYNPVXXMCKLK-UHFFFAOYSA-N
XLogP2.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid?
The IUPAC name of 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid (CID 122048800) is 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid is CC(C(=O)O)N(C)c1ccc(-c2ccc(Br)s2)nn1.
What is the InChIKey of 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid?
The InChIKey is UNAYNPVXXMCKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-7(12(17)18)16(2)11-6-3-8(14-15-11)9-4-5-10(13)19-9/h3-7H,1-2H3,(H,17,18).
What are the key properties of 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid?
2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid has a molecular weight of 342.22 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]propanoic acid is sourced from PubChem (CID 122048800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).