5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

C11H14O2S — CID 2998934

IUPAC5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESCCC1CCc2sc(C(=O)O)cc2C1
InChIInChI=1S/C11H14O2S/c1-2-7-3-4-9-8(5-7)6-10(14-9)11(12)13/h6-7H,2-5H2,1H3,(H,12,13)
InChIKeyNBTMCDUVHSBKQZ-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.96
Rot. Bonds2

About 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (PubChem CID 2998934) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
PubChem CID2998934
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESCCC1CCc2sc(C(=O)O)cc2C1
InChIInChI=1S/C11H14O2S/c1-2-7-3-4-9-8(5-7)6-10(14-9)11(12)13/h6-7H,2-5H2,1H3,(H,12,13)
InChIKeyNBTMCDUVHSBKQZ-UHFFFAOYSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid 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 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (CID 2998934) is 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is CCC1CCc2sc(C(=O)O)cc2C1.
What is the InChIKey of 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is NBTMCDUVHSBKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-2-7-3-4-9-8(5-7)6-10(14-9)11(12)13/h6-7H,2-5H2,1H3,(H,12,13).
What are the key properties of 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 210.30 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 2998934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).