4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde

C10H6Cl2OS — CID 130803865

IUPAC4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2c(Cl)c(CCl)ccc2s1
InChIInChI=1S/C10H6Cl2OS/c11-4-6-1-2-9-8(10(6)12)3-7(5-13)14-9/h1-3,5H,4H2
InChIKeyVQMYGVDLPIVBOI-UHFFFAOYSA-N
MW245.13 g/mol
LogP4.11
Rot. Bonds2

About 4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde

4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde (PubChem CID 130803865) has the molecular formula C10H6Cl2OS and a molecular weight of 245.13 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde
PubChem CID130803865
Molecular FormulaC10H6Cl2OS
Molecular Weight245.13 g/mol
Exact Mass243.95
IUPAC Name4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2c(Cl)c(CCl)ccc2s1
InChIInChI=1S/C10H6Cl2OS/c11-4-6-1-2-9-8(10(6)12)3-7(5-13)14-9/h1-3,5H,4H2
InChIKeyVQMYGVDLPIVBOI-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-5-ethyl-1-benzothiophene-2-carbaldehyde
CID 130926385
4-(chloromethyl)-5-methyl-1-benzothiophene-2-carbaldehyde
CID 131015688
benzo[e][1]benzothiole-2-carbaldehyde
CID 13128317
5-amino-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130956428
4-ethyl-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014670
5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014628
4-(bromomethyl)-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130805891
5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131124404
4-chloro-6-fluoro-1-benzothiophene-2-carbaldehyde
CID 130969614
2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde
CID 102590208
4-bromo-2-formyl-1-benzothiophene-5-carbonitrile
CID 130961033
6-(hydroxymethyl)-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130900261

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde (CID 130803865) is 4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde is O=Cc1cc2c(Cl)c(CCl)ccc2s1.
What is the InChIKey of 4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde?
The InChIKey is VQMYGVDLPIVBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2OS/c11-4-6-1-2-9-8(10(6)12)3-7(5-13)14-9/h1-3,5H,4H2.
What are the key properties of 4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde?
4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde has a molecular weight of 245.13 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130803865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).