3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde

C10H8ClNOS — CID 130855027

IUPAC3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde
SMILESNc1c(CCl)sc2c(C=O)cccc12
InChIInChI=1S/C10H8ClNOS/c11-4-8-9(12)7-3-1-2-6(5-13)10(7)14-8/h1-3,5H,4,12H2
InChIKeyMGNZFLVJBUWHIY-UHFFFAOYSA-N
MW225.70 g/mol
LogP3.03
Rot. Bonds2

About 3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde

3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde (PubChem CID 130855027) has the molecular formula C10H8ClNOS and a molecular weight of 225.70 g/mol. Its IUPAC name is 3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde
PubChem CID130855027
Molecular FormulaC10H8ClNOS
Molecular Weight225.70 g/mol
Exact Mass225.00
IUPAC Name3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde
SMILESNc1c(CCl)sc2c(C=O)cccc12
InChIInChI=1S/C10H8ClNOS/c11-4-8-9(12)7-3-1-2-6(5-13)10(7)14-8/h1-3,5H,4,12H2
InChIKeyMGNZFLVJBUWHIY-UHFFFAOYSA-N
XLogP3.03
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-2-(chloromethyl)-1-benzothiophen-3-amine
CID 130866068
2-amino-3-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130955844
2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde
CID 131214236
3-ethyl-2-fluoro-1-benzothiophene-7-carbaldehyde
CID 131014402
2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 131196585
2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol
CID 130988103
2-amino-7-iodo-1-benzothiophene-3-carbaldehyde
CID 130970896
naphthalene-1-carbaldehyde;zinc
CID 88790891
naphthalene-1-carbaldehyde;hydroiodide
CID 172736279
4-chloro-2-fluoro-1-benzothiophene-7-carbaldehyde
CID 131030879
3-amino-2-(chloromethyl)-1-benzothiophen-4-ol
CID 131215373
2-amino-3-(trifluoromethyl)benzaldehyde
CID 86701174

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde (CID 130855027) is 3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde is Nc1c(CCl)sc2c(C=O)cccc12.
What is the InChIKey of 3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde?
The InChIKey is MGNZFLVJBUWHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNOS/c11-4-8-9(12)7-3-1-2-6(5-13)10(7)14-8/h1-3,5H,4,12H2.
What are the key properties of 3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde?
3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde has a molecular weight of 225.70 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(chloromethyl)-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 130855027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).