4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid

C12H12O2S — CID 91882104

IUPAC4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCCc1cccc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C12H12O2S/c1-3-8-5-4-6-9-10(8)7(2)11(15-9)12(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyQAUJKNYYSNKWJH-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.47
Rot. Bonds2

About 4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid

4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 91882104) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID91882104
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCCc1cccc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C12H12O2S/c1-3-8-5-4-6-9-10(8)7(2)11(15-9)12(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyQAUJKNYYSNKWJH-UHFFFAOYSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid (CID 91882104) is 4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid is CCc1cccc2sc(C(=O)O)c(C)c12.
What is the InChIKey of 4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is QAUJKNYYSNKWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-3-8-5-4-6-9-10(8)7(2)11(15-9)12(13)14/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of 4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid?
4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 220.29 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 91882104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).