4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid

C9H9BrO3S — CID 116918430

IUPAC4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1cc(Br)cs1)C(=O)O
InChIInChI=1S/C9H9BrO3S/c1-5(9(12)13)2-7(11)8-3-6(10)4-14-8/h3-5H,2H2,1H3,(H,12,13)
InChIKeyRGGWOJPNGYOIAZ-UHFFFAOYSA-N
MW277.14 g/mol
LogP2.80
Rot. Bonds4

About 4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid

4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 116918430) has the molecular formula C9H9BrO3S and a molecular weight of 277.14 g/mol. Its IUPAC name is 4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid
PubChem CID116918430
Molecular FormulaC9H9BrO3S
Molecular Weight277.14 g/mol
Exact Mass275.95
IUPAC Name4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1cc(Br)cs1)C(=O)O
InChIInChI=1S/C9H9BrO3S/c1-5(9(12)13)2-7(11)8-3-6(10)4-14-8/h3-5H,2H2,1H3,(H,12,13)
InChIKeyRGGWOJPNGYOIAZ-UHFFFAOYSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[2-(4-bromothiophen-2-yl)-2-oxoethyl]amino]propanoic acid
CID 82489807
1-(4-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291002
2-methyl-4-oxo-4-thiophen-3-ylbutanoic acid
CID 20529994
1-(4-bromothiophen-2-yl)-4-hydroxybutan-1-one
CID 82480445
2-amino-1-(4-bromothiophen-2-yl)-3-methylbutan-1-one
CID 82302526
3-[(4-bromothiophen-2-yl)methylsulfinyl]-2-methylpropanoic acid
CID 64916357
4-[(4-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
CID 115220647
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one
CID 15818846
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbutanoic acid
CID 115220747
1-(4-bromothiophen-2-yl)-2-(thiadiazol-4-yl)ethanone
CID 130550296
3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid
CID 107355391

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid (CID 116918430) is 4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid is CC(CC(=O)c1cc(Br)cs1)C(=O)O.
What is the InChIKey of 4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is RGGWOJPNGYOIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3S/c1-5(9(12)13)2-7(11)8-3-6(10)4-14-8/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of 4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 277.14 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 116918430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).