2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid

C8H5BrN2O3S — CID 129219626

IUPAC2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid
SMILESO=C(O)Cn1ncc2scc(Br)c2c1=O
InChIInChI=1S/C8H5BrN2O3S/c9-4-3-15-5-1-10-11(2-6(12)13)8(14)7(4)5/h1,3H,2H2,(H,12,13)
InChIKeyJVNHNERBMJKQQY-UHFFFAOYSA-N
MW289.11 g/mol
LogP1.31
Rot. Bonds2

About 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid

2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid (PubChem CID 129219626) has the molecular formula C8H5BrN2O3S and a molecular weight of 289.11 g/mol. Its IUPAC name is 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid
PubChem CID129219626
Molecular FormulaC8H5BrN2O3S
Molecular Weight289.11 g/mol
Exact Mass287.92
IUPAC Name2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid
SMILESO=C(O)Cn1ncc2scc(Br)c2c1=O
InChIInChI=1S/C8H5BrN2O3S/c9-4-3-15-5-1-10-11(2-6(12)13)8(14)7(4)5/h1,3H,2H2,(H,12,13)
InChIKeyJVNHNERBMJKQQY-UHFFFAOYSA-N
XLogP1.31
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid?
The IUPAC name of 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid (CID 129219626) is 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid.
What is the SMILES notation for 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid?
The canonical SMILES for 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid is O=C(O)Cn1ncc2scc(Br)c2c1=O.
What is the InChIKey of 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid?
The InChIKey is JVNHNERBMJKQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O3S/c9-4-3-15-5-1-10-11(2-6(12)13)8(14)7(4)5/h1,3H,2H2,(H,12,13).
What are the key properties of 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid?
2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid has a molecular weight of 289.11 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid is sourced from PubChem (CID 129219626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).