ethyl 5-fluoro-1-benzothiophene-2-carboxylate

C11H9FO2S — CID 23261724

IUPACethyl 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C11H9FO2S/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2H2,1H3
InChIKeyPQGYDIBMOHLOAA-UHFFFAOYSA-N
MW224.26 g/mol
LogP3.22
Rot. Bonds2

About ethyl 5-fluoro-1-benzothiophene-2-carboxylate

ethyl 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 23261724) has the molecular formula C11H9FO2S and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID23261724
Molecular FormulaC11H9FO2S
Molecular Weight224.26 g/mol
Exact Mass224.03
IUPAC Nameethyl 5-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C11H9FO2S/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2H2,1H3
InChIKeyPQGYDIBMOHLOAA-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-benzothiophene-2-carboxylate (CID 23261724) is ethyl 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of ethyl 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is PQGYDIBMOHLOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO2S/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-fluoro-1-benzothiophene-2-carboxylate?
ethyl 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 23261724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).