3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde

C10H8BrNOS — CID 131098333

IUPAC3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
SMILESNc1csc2c(CBr)cc(C=O)cc12
InChIInChI=1S/C10H8BrNOS/c11-3-7-1-6(4-13)2-8-9(12)5-14-10(7)8/h1-2,4-5H,3,12H2
InChIKeyODOPVJIEFHAXRJ-UHFFFAOYSA-N
MW270.15 g/mol
LogP3.19
Rot. Bonds2

About 3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde

3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde (PubChem CID 131098333) has the molecular formula C10H8BrNOS and a molecular weight of 270.15 g/mol. Its IUPAC name is 3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
PubChem CID131098333
Molecular FormulaC10H8BrNOS
Molecular Weight270.15 g/mol
Exact Mass268.95
IUPAC Name3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde
SMILESNc1csc2c(CBr)cc(C=O)cc12
InChIInChI=1S/C10H8BrNOS/c11-3-7-1-6(4-13)2-8-9(12)5-14-10(7)8/h1-2,4-5H,3,12H2
InChIKeyODOPVJIEFHAXRJ-UHFFFAOYSA-N
XLogP3.19
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde (CID 131098333) is 3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde is Nc1csc2c(CBr)cc(C=O)cc12.
What is the InChIKey of 3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde?
The InChIKey is ODOPVJIEFHAXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNOS/c11-3-7-1-6(4-13)2-8-9(12)5-14-10(7)8/h1-2,4-5H,3,12H2.
What are the key properties of 3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde?
3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde has a molecular weight of 270.15 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-(bromomethyl)-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 131098333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).