5-amino-6-bromo-1-benzothiophene-2-carbaldehyde

C9H6BrNOS — CID 131053989

IUPAC5-amino-6-bromo-1-benzothiophene-2-carbaldehyde
SMILESNc1cc2cc(C=O)sc2cc1Br
InChIInChI=1S/C9H6BrNOS/c10-7-3-9-5(2-8(7)11)1-6(4-12)13-9/h1-4H,11H2
InChIKeyZCAIMSSGPRBJOH-UHFFFAOYSA-N
MW256.12 g/mol
LogP3.06
Rot. Bonds1

About 5-amino-6-bromo-1-benzothiophene-2-carbaldehyde

5-amino-6-bromo-1-benzothiophene-2-carbaldehyde (PubChem CID 131053989) has the molecular formula C9H6BrNOS and a molecular weight of 256.12 g/mol. Its IUPAC name is 5-amino-6-bromo-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-amino-6-bromo-1-benzothiophene-2-carbaldehyde
PubChem CID131053989
Molecular FormulaC9H6BrNOS
Molecular Weight256.12 g/mol
Exact Mass254.94
IUPAC Name5-amino-6-bromo-1-benzothiophene-2-carbaldehyde
SMILESNc1cc2cc(C=O)sc2cc1Br
InChIInChI=1S/C9H6BrNOS/c10-7-3-9-5(2-8(7)11)1-6(4-12)13-9/h1-4H,11H2
InChIKeyZCAIMSSGPRBJOH-UHFFFAOYSA-N
XLogP3.06
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130854969
5-hydroxy-6-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130821284
5-(hydroxymethyl)-6-methyl-1-benzothiophene-2-carbaldehyde
CID 131196044
6-(aminomethyl)-1-benzothiophene-2-carbaldehyde;methanol
CID 143318419
6-amino-7-(bromomethyl)-1-benzothiophene-2-carbaldehyde
CID 131098336
5-amino-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130956428
6-bromothieno[2,3-b]pyridine-2-carbaldehyde
CID 82387205
4-bromo-5-(dimethylamino)thiophene-2-carbaldehyde
CID 96590788
4-amino-5-bromo-2-fluorobenzaldehyde
CID 141286032
7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 131218696
6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130951685
7-bromo-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130805675

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-bromo-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 5-amino-6-bromo-1-benzothiophene-2-carbaldehyde (CID 131053989) is 5-amino-6-bromo-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 5-amino-6-bromo-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 5-amino-6-bromo-1-benzothiophene-2-carbaldehyde is Nc1cc2cc(C=O)sc2cc1Br.
What is the InChIKey of 5-amino-6-bromo-1-benzothiophene-2-carbaldehyde?
The InChIKey is ZCAIMSSGPRBJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNOS/c10-7-3-9-5(2-8(7)11)1-6(4-12)13-9/h1-4H,11H2.
What are the key properties of 5-amino-6-bromo-1-benzothiophene-2-carbaldehyde?
5-amino-6-bromo-1-benzothiophene-2-carbaldehyde has a molecular weight of 256.12 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-bromo-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 131053989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).