3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride

C11H8Cl2OS — CID 40570755

IUPAC3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride
SMILESCCc1ccc2c(Cl)c(C(=O)Cl)sc2c1
InChIInChI=1S/C11H8Cl2OS/c1-2-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14/h3-5H,2H2,1H3
InChIKeyCOIPERBZRLNKTJ-UHFFFAOYSA-N
MW259.16 g/mol
LogP4.50
Rot. Bonds2

About 3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride

3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride (PubChem CID 40570755) has the molecular formula C11H8Cl2OS and a molecular weight of 259.16 g/mol. Its IUPAC name is 3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride
PubChem CID40570755
Molecular FormulaC11H8Cl2OS
Molecular Weight259.16 g/mol
Exact Mass257.97
IUPAC Name3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride
SMILESCCc1ccc2c(Cl)c(C(=O)Cl)sc2c1
InChIInChI=1S/C11H8Cl2OS/c1-2-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14/h3-5H,2H2,1H3
InChIKeyCOIPERBZRLNKTJ-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride 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-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride?
The IUPAC name of 3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride (CID 40570755) is 3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride.
What is the SMILES notation for 3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride?
The canonical SMILES for 3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride is CCc1ccc2c(Cl)c(C(=O)Cl)sc2c1.
What is the InChIKey of 3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride?
The InChIKey is COIPERBZRLNKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2OS/c1-2-6-3-4-7-8(5-6)15-10(9(7)12)11(13)14/h3-5H,2H2,1H3.
What are the key properties of 3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride?
3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride has a molecular weight of 259.16 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-ethyl-1-benzothiophene-2-carbonyl chloride is sourced from PubChem (CID 40570755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).