2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde

C11H9ClOS — CID 131214236

IUPAC2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde
SMILESCCc1c(Cl)sc2c(C=O)cccc12
InChIInChI=1S/C11H9ClOS/c1-2-8-9-5-3-4-7(6-13)10(9)14-11(8)12/h3-6H,2H2,1H3
InChIKeyDGPPCXNVFBULHP-UHFFFAOYSA-N
MW224.71 g/mol
LogP3.93
Rot. Bonds2

About 2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde

2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde (PubChem CID 131214236) has the molecular formula C11H9ClOS and a molecular weight of 224.71 g/mol. Its IUPAC name is 2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde
PubChem CID131214236
Molecular FormulaC11H9ClOS
Molecular Weight224.71 g/mol
Exact Mass224.01
IUPAC Name2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde
SMILESCCc1c(Cl)sc2c(C=O)cccc12
InChIInChI=1S/C11H9ClOS/c1-2-8-9-5-3-4-7(6-13)10(9)14-11(8)12/h3-6H,2H2,1H3
InChIKeyDGPPCXNVFBULHP-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.71
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-fluoro-1-benzothiophene-7-carbaldehyde
CID 131014402
2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130955844
2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 131196585
3-ethyl-7-methyl-1-benzothiophene-2-carbaldehyde
CID 131124494
3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde
CID 130855027
2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol
CID 131190976
6-chloro-7-ethyl-1-benzothiophene-3-carbaldehyde
CID 131029361
3-ethyl-2-fluoro-1-benzothiophene-7-thiol
CID 131014424
3-amino-2-ethylbenzaldehyde
CID 22259616
3-ethyl-1-benzothiophene-2-carbaldehyde
CID 82374273
3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol
CID 130970964
2-ethoxybenzene-1,3-dicarbaldehyde
CID 15757941

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde (CID 131214236) is 2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde is CCc1c(Cl)sc2c(C=O)cccc12.
What is the InChIKey of 2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde?
The InChIKey is DGPPCXNVFBULHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClOS/c1-2-8-9-5-3-4-7(6-13)10(9)14-11(8)12/h3-6H,2H2,1H3.
What are the key properties of 2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde?
2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde has a molecular weight of 224.71 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 131214236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).