4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid

C8H6Br2O3S — CID 21479618

IUPAC4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C8H6Br2O3S/c9-4-3-6(14-8(4)10)5(11)1-2-7(12)13/h3H,1-2H2,(H,12,13)
InChIKeyGXADXSXRILHAND-UHFFFAOYSA-N
MW342.01 g/mol
LogP3.32
Rot. Bonds4

About 4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid

4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid (PubChem CID 21479618) has the molecular formula C8H6Br2O3S and a molecular weight of 342.01 g/mol. Its IUPAC name is 4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid
PubChem CID21479618
Molecular FormulaC8H6Br2O3S
Molecular Weight342.01 g/mol
Exact Mass339.84
IUPAC Name4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C8H6Br2O3S/c9-4-3-6(14-8(4)10)5(11)1-2-7(12)13/h3H,1-2H2,(H,12,13)
InChIKeyGXADXSXRILHAND-UHFFFAOYSA-N
XLogP3.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.01
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Thenoyl)propionic acid
CID 78385
3-Bromo-4-oxo-4-thiophen-2-YL-butyric acid
CID 2769972
4-(5-Ethylthiophen-2-yl)-4-oxobutanoic acid
CID 6497071
4-(5-Methylthiophen-2-yl)-4-oxobutanoic acid
CID 2517627
4-(5-Bromothiophen-2-yl)butanoic acid
CID 7131746
4-Bromo-5-ethylthiophene-2-carboxylic acid
CID 3766372
4-Bromo-5-propylthiophene-2-carboxylic acid
CID 3843134
3-(5-Bromothiophen-2-yl)-2-oxopropanoic acid
CID 20121160
2-(5-Bromothiophen-2-yl)-2-oxoacetic acid
CID 14452586
2-Thiophenebutanoic acid, 5-bromo-alpha,gamma-dioxo-
CID 510822
2-Thiophenebutanoic acid, 3-bromo-alpha,gamma-dioxo-
CID 510823
Methyl 4-(5-bromothiophen-2-yl)-4-oxobutanoate
CID 2837701

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid (CID 21479618) is 4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid?
The InChIKey is GXADXSXRILHAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O3S/c9-4-3-6(14-8(4)10)5(11)1-2-7(12)13/h3H,1-2H2,(H,12,13).
What are the key properties of 4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid?
4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid has a molecular weight of 342.01 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dibromothiophen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 21479618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).