3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde

C11H9FOS — CID 131218775

IUPAC3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde
SMILESCCc1csc2c(F)c(C=O)ccc12
InChIInChI=1S/C11H9FOS/c1-2-7-6-14-11-9(7)4-3-8(5-13)10(11)12/h3-6H,2H2,1H3
InChIKeyKMQVVQHHWAHBLI-UHFFFAOYSA-N
MW208.26 g/mol
LogP3.42
Rot. Bonds2

About 3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde

3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde (PubChem CID 131218775) has the molecular formula C11H9FOS and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde
PubChem CID131218775
Molecular FormulaC11H9FOS
Molecular Weight208.26 g/mol
Exact Mass208.04
IUPAC Name3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde
SMILESCCc1csc2c(F)c(C=O)ccc12
InChIInChI=1S/C11H9FOS/c1-2-7-6-14-11-9(7)4-3-8(5-13)10(11)12/h3-6H,2H2,1H3
InChIKeyKMQVVQHHWAHBLI-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde 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 3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde (CID 131218775) is 3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde is CCc1csc2c(F)c(C=O)ccc12.
What is the InChIKey of 3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde?
The InChIKey is KMQVVQHHWAHBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FOS/c1-2-7-6-14-11-9(7)4-3-8(5-13)10(11)12/h3-6H,2H2,1H3.
What are the key properties of 3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde?
3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde has a molecular weight of 208.26 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 131218775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).