4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid

C8H5BrO4S — CID 510822

IUPAC4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(Br)s1
InChIInChI=1S/C8H5BrO4S/c9-7-2-1-6(14-7)4(10)3-5(11)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyBHUPKXICYIJXFW-UHFFFAOYSA-N
MW277.10 g/mol
LogP1.74
Rot. Bonds4

About 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid

4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid (PubChem CID 510822) has the molecular formula C8H5BrO4S and a molecular weight of 277.10 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid
PubChem CID510822
Molecular FormulaC8H5BrO4S
Molecular Weight277.10 g/mol
Exact Mass275.91
IUPAC Name4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(Br)s1
InChIInChI=1S/C8H5BrO4S/c9-7-2-1-6(14-7)4(10)3-5(11)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyBHUPKXICYIJXFW-UHFFFAOYSA-N
XLogP1.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.10
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid (CID 510822) is 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1ccc(Br)s1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid?
The InChIKey is BHUPKXICYIJXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO4S/c9-7-2-1-6(14-7)4(10)3-5(11)8(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid?
4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid has a molecular weight of 277.10 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 510822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).