ethyl 5-bromothiophene-2-carboxylate

C7H7BrO2S — CID 605723

IUPACethyl 5-bromothiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(Br)s1
InChIInChI=1S/C7H7BrO2S/c1-2-10-7(9)5-3-4-6(8)11-5/h3-4H,2H2,1H3
InChIKeyPZNHMXAOMDQLLE-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.69
Rot. Bonds2

About ethyl 5-bromothiophene-2-carboxylate

ethyl 5-bromothiophene-2-carboxylate (PubChem CID 605723) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is ethyl 5-bromothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromothiophene-2-carboxylate
PubChem CID605723
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC Nameethyl 5-bromothiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(Br)s1
InChIInChI=1S/C7H7BrO2S/c1-2-10-7(9)5-3-4-6(8)11-5/h3-4H,2H2,1H3
InChIKeyPZNHMXAOMDQLLE-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromothiophene-2-carboxylate?
The IUPAC name of ethyl 5-bromothiophene-2-carboxylate (CID 605723) is ethyl 5-bromothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-bromothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-bromothiophene-2-carboxylate is CCOC(=O)c1ccc(Br)s1.
What is the InChIKey of ethyl 5-bromothiophene-2-carboxylate?
The InChIKey is PZNHMXAOMDQLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S/c1-2-10-7(9)5-3-4-6(8)11-5/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-bromothiophene-2-carboxylate?
ethyl 5-bromothiophene-2-carboxylate has a molecular weight of 235.10 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromothiophene-2-carboxylate is sourced from PubChem (CID 605723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).