ethyl 4-chloro-1-benzothiophene-5-carboxylate

C11H9ClO2S — CID 23511308

IUPACethyl 4-chloro-1-benzothiophene-5-carboxylate
SMILESCCOC(=O)c1ccc2sccc2c1Cl
InChIInChI=1S/C11H9ClO2S/c1-2-14-11(13)8-3-4-9-7(10(8)12)5-6-15-9/h3-6H,2H2,1H3
InChIKeyNHJAZUKLMAAURK-UHFFFAOYSA-N
MW240.71 g/mol
LogP3.73
Rot. Bonds2

About ethyl 4-chloro-1-benzothiophene-5-carboxylate

ethyl 4-chloro-1-benzothiophene-5-carboxylate (PubChem CID 23511308) has the molecular formula C11H9ClO2S and a molecular weight of 240.71 g/mol. Its IUPAC name is ethyl 4-chloro-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-benzothiophene-5-carboxylate
PubChem CID23511308
Molecular FormulaC11H9ClO2S
Molecular Weight240.71 g/mol
Exact Mass240.00
IUPAC Nameethyl 4-chloro-1-benzothiophene-5-carboxylate
SMILESCCOC(=O)c1ccc2sccc2c1Cl
InChIInChI=1S/C11H9ClO2S/c1-2-14-11(13)8-3-4-9-7(10(8)12)5-6-15-9/h3-6H,2H2,1H3
InChIKeyNHJAZUKLMAAURK-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

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Related Compounds

ethyl 2-chloro-4-methoxy-3-methylbenzoate
CID 164892224
ethyl 4-bromo-2,3-dichlorobenzoate
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ethyl 2-arsanylthiophene-3-carboxylate
CID 173196725
ethyl 4-amino-3-bromo-2-chlorobenzoate
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ethyl 1-benzothiophene-3-carboxylate
CID 898679
ethyl 3-amino-4-bromo-2-chlorobenzoate
CID 171016259
ethyl 2-chloro-3-fluoro-4-(trifluoromethyl)benzoate
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ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 3-amino-2-chloro-4-methoxybenzoate
CID 166071385
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 4-methoxy-1-benzothiophene-6-carboxylate
CID 11459009

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-benzothiophene-5-carboxylate?
The IUPAC name of ethyl 4-chloro-1-benzothiophene-5-carboxylate (CID 23511308) is ethyl 4-chloro-1-benzothiophene-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-benzothiophene-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-benzothiophene-5-carboxylate is CCOC(=O)c1ccc2sccc2c1Cl.
What is the InChIKey of ethyl 4-chloro-1-benzothiophene-5-carboxylate?
The InChIKey is NHJAZUKLMAAURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2S/c1-2-14-11(13)8-3-4-9-7(10(8)12)5-6-15-9/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-chloro-1-benzothiophene-5-carboxylate?
ethyl 4-chloro-1-benzothiophene-5-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-5-carboxylate is sourced from PubChem (CID 23511308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).