3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid

C12H12O3S — CID 118444655

IUPAC3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid
SMILESCCOc1c(C(=O)O)sc2ccc(C)cc12
InChIInChI=1S/C12H12O3S/c1-3-15-10-8-6-7(2)4-5-9(8)16-11(10)12(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyWEYVEJDIDQNWGA-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.31
Rot. Bonds3

About 3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid

3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 118444655) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID118444655
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid
SMILESCCOc1c(C(=O)O)sc2ccc(C)cc12
InChIInChI=1S/C12H12O3S/c1-3-15-10-8-6-7(2)4-5-9(8)16-11(10)12(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyWEYVEJDIDQNWGA-UHFFFAOYSA-N
XLogP3.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid (CID 118444655) is 3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid is CCOc1c(C(=O)O)sc2ccc(C)cc12.
What is the InChIKey of 3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is WEYVEJDIDQNWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-3-15-10-8-6-7(2)4-5-9(8)16-11(10)12(13)14/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid?
3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 236.29 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 118444655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).