3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid

C11H9ClO2S — CID 904005

IUPAC3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
SMILESCCc1ccc2c(Cl)c(C(=O)O)sc2c1
InChIInChI=1S/C11H9ClO2S/c1-2-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14/h3-5H,2H2,1H3,(H,13,14)
InChIKeyXLTCOYZLFMTWJI-UHFFFAOYSA-N
MW240.71 g/mol
LogP3.82
Rot. Bonds2

About 3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid

3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid (PubChem CID 904005) has the molecular formula C11H9ClO2S and a molecular weight of 240.71 g/mol. Its IUPAC name is 3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
PubChem CID904005
Molecular FormulaC11H9ClO2S
Molecular Weight240.71 g/mol
Exact Mass240.00
IUPAC Name3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
SMILESCCc1ccc2c(Cl)c(C(=O)O)sc2c1
InChIInChI=1S/C11H9ClO2S/c1-2-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14/h3-5H,2H2,1H3,(H,13,14)
InChIKeyXLTCOYZLFMTWJI-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.71
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
CID 831402
3-chloro-6-(diethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 91756295
(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 905320
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-ethyl-1-benzothiophene-2-carboxamide
CID 166277122
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6873578
3-chloro-6-ethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6874702
5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid
CID 84750761
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide
CID 28740425
3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 4582019
3-chloro-5-ethoxy-6-(2-methylpropoxy)-1-benzothiophene-2-carboxylic acid
CID 82177287

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid (CID 904005) is 3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid is CCc1ccc2c(Cl)c(C(=O)O)sc2c1.
What is the InChIKey of 3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is XLTCOYZLFMTWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2S/c1-2-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14/h3-5H,2H2,1H3,(H,13,14).
What are the key properties of 3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid?
3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 240.71 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 904005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).