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

C10H8BrNOS — CID 130865990

IUPAC5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde
SMILESNc1cc(CBr)c2scc(C=O)c2c1
InChIInChI=1S/C10H8BrNOS/c11-3-6-1-8(12)2-9-7(4-13)5-14-10(6)9/h1-2,4-5H,3,12H2
InChIKeyRUGBUXJSWODAFY-UHFFFAOYSA-N
MW270.15 g/mol
LogP3.19
Rot. Bonds2

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

5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde (PubChem CID 130865990) has the molecular formula C10H8BrNOS and a molecular weight of 270.15 g/mol. Its IUPAC name is 5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde
PubChem CID130865990
Molecular FormulaC10H8BrNOS
Molecular Weight270.15 g/mol
Exact Mass268.95
IUPAC Name5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde
SMILESNc1cc(CBr)c2scc(C=O)c2c1
InChIInChI=1S/C10H8BrNOS/c11-3-6-1-8(12)2-9-7(4-13)5-14-10(6)9/h1-2,4-5H,3,12H2
InChIKeyRUGBUXJSWODAFY-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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde (CID 130865990) is 5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde is Nc1cc(CBr)c2scc(C=O)c2c1.
What is the InChIKey of 5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde?
The InChIKey is RUGBUXJSWODAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNOS/c11-3-6-1-8(12)2-9-7(4-13)5-14-10(6)9/h1-2,4-5H,3,12H2.
What are the key properties of 5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde?
5-amino-7-(bromomethyl)-1-benzothiophene-3-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 5-amino-7-(bromomethyl)-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 130865990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).