ethyl 4-chloro-1-benzothiophene-2-carboxylate

C11H9ClO2S — CID 45104233

IUPACethyl 4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)cccc2s1
InChIInChI=1S/C11H9ClO2S/c1-2-14-11(13)10-6-7-8(12)4-3-5-9(7)15-10/h3-6H,2H2,1H3
InChIKeyFKFLOHDQWJVBQW-UHFFFAOYSA-N
MW240.71 g/mol
LogP3.73
Rot. Bonds2

About ethyl 4-chloro-1-benzothiophene-2-carboxylate

ethyl 4-chloro-1-benzothiophene-2-carboxylate (PubChem CID 45104233) has the molecular formula C11H9ClO2S and a molecular weight of 240.71 g/mol. Its IUPAC name is ethyl 4-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-benzothiophene-2-carboxylate
PubChem CID45104233
Molecular FormulaC11H9ClO2S
Molecular Weight240.71 g/mol
Exact Mass240.00
IUPAC Nameethyl 4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(Cl)cccc2s1
InChIInChI=1S/C11H9ClO2S/c1-2-14-11(13)10-6-7-8(12)4-3-5-9(7)15-10/h3-6H,2H2,1H3
InChIKeyFKFLOHDQWJVBQW-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.71
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-chloro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-chloro-1-benzothiophene-2-carboxylate (CID 45104233) is ethyl 4-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2c(Cl)cccc2s1.
What is the InChIKey of ethyl 4-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is FKFLOHDQWJVBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2S/c1-2-14-11(13)10-6-7-8(12)4-3-5-9(7)15-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-chloro-1-benzothiophene-2-carboxylate?
ethyl 4-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 240.71 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 45104233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).