2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid

C8H7BrO3S — CID 67069022

IUPAC2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid
SMILESCCc1cc(Br)sc1C(=O)C(=O)O
InChIInChI=1S/C8H7BrO3S/c1-2-4-3-5(9)13-7(4)6(10)8(11)12/h3H,2H2,1H3,(H,11,12)
InChIKeyPPNWIAIZADHIBZ-UHFFFAOYSA-N
MW263.11 g/mol
LogP2.34
Rot. Bonds3

About 2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid

2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid (PubChem CID 67069022) has the molecular formula C8H7BrO3S and a molecular weight of 263.11 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid
PubChem CID67069022
Molecular FormulaC8H7BrO3S
Molecular Weight263.11 g/mol
Exact Mass261.93
IUPAC Name2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid
SMILESCCc1cc(Br)sc1C(=O)C(=O)O
InChIInChI=1S/C8H7BrO3S/c1-2-4-3-5(9)13-7(4)6(10)8(11)12/h3H,2H2,1H3,(H,11,12)
InChIKeyPPNWIAIZADHIBZ-UHFFFAOYSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid?
The IUPAC name of 2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid (CID 67069022) is 2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid is CCc1cc(Br)sc1C(=O)C(=O)O.
What is the InChIKey of 2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid?
The InChIKey is PPNWIAIZADHIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3S/c1-2-4-3-5(9)13-7(4)6(10)8(11)12/h3H,2H2,1H3,(H,11,12).
What are the key properties of 2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid?
2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid has a molecular weight of 263.11 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylthiophen-2-yl)-2-oxoacetic acid is sourced from PubChem (CID 67069022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).