ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C11H8ClFO2S — CID 2327242

IUPACethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C11H8ClFO2S/c1-2-15-11(14)10-9(12)7-4-3-6(13)5-8(7)16-10/h3-5H,2H2,1H3
InChIKeySNVVXZHADAAYSF-UHFFFAOYSA-N
MW258.70 g/mol
LogP3.87
Rot. Bonds2

About ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 2327242) has the molecular formula C11H8ClFO2S and a molecular weight of 258.70 g/mol. Its IUPAC name is ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID2327242
Molecular FormulaC11H8ClFO2S
Molecular Weight258.70 g/mol
Exact Mass257.99
IUPAC Nameethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C11H8ClFO2S/c1-2-15-11(14)10-9(12)7-4-3-6(13)5-8(7)16-10/h3-5H,2H2,1H3
InChIKeySNVVXZHADAAYSF-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 2327242) is ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is SNVVXZHADAAYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFO2S/c1-2-15-11(14)10-9(12)7-4-3-6(13)5-8(7)16-10/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 258.70 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2327242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).