4-amino-1-benzothiophene-2-carbaldehyde

C9H7NOS — CID 91121465

IUPAC4-amino-1-benzothiophene-2-carbaldehyde
SMILESNc1cccc2sc(C=O)cc12
InChIInChI=1S/C9H7NOS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-5H,10H2
InChIKeyKCPRGDWYMIDBBA-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.30
Rot. Bonds1

About 4-amino-1-benzothiophene-2-carbaldehyde

4-amino-1-benzothiophene-2-carbaldehyde (PubChem CID 91121465) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 4-amino-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-amino-1-benzothiophene-2-carbaldehyde
PubChem CID91121465
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name4-amino-1-benzothiophene-2-carbaldehyde
SMILESNc1cccc2sc(C=O)cc12
InChIInChI=1S/C9H7NOS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-5H,10H2
InChIKeyKCPRGDWYMIDBBA-UHFFFAOYSA-N
XLogP2.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.30
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 4-amino-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 4-amino-1-benzothiophene-2-carbaldehyde (CID 91121465) is 4-amino-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 4-amino-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 4-amino-1-benzothiophene-2-carbaldehyde is Nc1cccc2sc(C=O)cc12.
What is the InChIKey of 4-amino-1-benzothiophene-2-carbaldehyde?
The InChIKey is KCPRGDWYMIDBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-5H,10H2.
What are the key properties of 4-amino-1-benzothiophene-2-carbaldehyde?
4-amino-1-benzothiophene-2-carbaldehyde has a molecular weight of 177.23 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 91121465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).