ethyl 4-bromothiophene-2-carboxylate

C7H7BrO2S — CID 10847330

IUPACethyl 4-bromothiophene-2-carboxylate
SMILESCCOC(=O)c1cc(Br)cs1
InChIInChI=1S/C7H7BrO2S/c1-2-10-7(9)6-3-5(8)4-11-6/h3-4H,2H2,1H3
InChIKeySLNFTOHTVYSKLD-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.69
Rot. Bonds2

About ethyl 4-bromothiophene-2-carboxylate

ethyl 4-bromothiophene-2-carboxylate (PubChem CID 10847330) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is ethyl 4-bromothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromothiophene-2-carboxylate
PubChem CID10847330
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC Nameethyl 4-bromothiophene-2-carboxylate
SMILESCCOC(=O)c1cc(Br)cs1
InChIInChI=1S/C7H7BrO2S/c1-2-10-7(9)6-3-5(8)4-11-6/h3-4H,2H2,1H3
InChIKeySLNFTOHTVYSKLD-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 4-bromothiophene-2-carboxylate?
The IUPAC name of ethyl 4-bromothiophene-2-carboxylate (CID 10847330) is ethyl 4-bromothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-bromothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-bromothiophene-2-carboxylate is CCOC(=O)c1cc(Br)cs1.
What is the InChIKey of ethyl 4-bromothiophene-2-carboxylate?
The InChIKey is SLNFTOHTVYSKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S/c1-2-10-7(9)6-3-5(8)4-11-6/h3-4H,2H2,1H3.
What are the key properties of ethyl 4-bromothiophene-2-carboxylate?
ethyl 4-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 4-bromothiophene-2-carboxylate is sourced from PubChem (CID 10847330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).