6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde

C9H6FNOS — CID 131053539

IUPAC6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde
SMILESNc1cc2scc(F)c2cc1C=O
InChIInChI=1S/C9H6FNOS/c10-7-4-13-9-2-8(11)5(3-12)1-6(7)9/h1-4H,11H2
InChIKeyJPVGESBHAXHLTJ-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.44
Rot. Bonds1

About 6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde

6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde (PubChem CID 131053539) has the molecular formula C9H6FNOS and a molecular weight of 195.22 g/mol. Its IUPAC name is 6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde.

Molecular Properties

Compound Name6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde
PubChem CID131053539
Molecular FormulaC9H6FNOS
Molecular Weight195.22 g/mol
Exact Mass195.02
IUPAC Name6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde
SMILESNc1cc2scc(F)c2cc1C=O
InChIInChI=1S/C9H6FNOS/c10-7-4-13-9-2-8(11)5(3-12)1-6(7)9/h1-4H,11H2
InChIKeyJPVGESBHAXHLTJ-UHFFFAOYSA-N
XLogP2.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde?
The IUPAC name of 6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde (CID 131053539) is 6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde.
What is the SMILES notation for 6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde?
The canonical SMILES for 6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde is Nc1cc2scc(F)c2cc1C=O.
What is the InChIKey of 6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde?
The InChIKey is JPVGESBHAXHLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNOS/c10-7-4-13-9-2-8(11)5(3-12)1-6(7)9/h1-4H,11H2.
What are the key properties of 6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde?
6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde has a molecular weight of 195.22 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-fluoro-1-benzothiophene-5-carbaldehyde is sourced from PubChem (CID 131053539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).