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

C9H6INOS — CID 130816591

IUPAC5-amino-6-iodo-1-benzothiophene-3-carbaldehyde
SMILESNc1cc2c(C=O)csc2cc1I
InChIInChI=1S/C9H6INOS/c10-7-2-9-6(1-8(7)11)5(3-12)4-13-9/h1-4H,11H2
InChIKeyXGGRUFMEECPXSM-UHFFFAOYSA-N
MW303.12 g/mol
LogP2.90
Rot. Bonds1

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

5-amino-6-iodo-1-benzothiophene-3-carbaldehyde (PubChem CID 130816591) has the molecular formula C9H6INOS and a molecular weight of 303.12 g/mol. Its IUPAC name is 5-amino-6-iodo-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-amino-6-iodo-1-benzothiophene-3-carbaldehyde
PubChem CID130816591
Molecular FormulaC9H6INOS
Molecular Weight303.12 g/mol
Exact Mass302.92
IUPAC Name5-amino-6-iodo-1-benzothiophene-3-carbaldehyde
SMILESNc1cc2c(C=O)csc2cc1I
InChIInChI=1S/C9H6INOS/c10-7-2-9-6(1-8(7)11)5(3-12)4-13-9/h1-4H,11H2
InChIKeyXGGRUFMEECPXSM-UHFFFAOYSA-N
XLogP2.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 52.90
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-iodo-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 5-amino-6-iodo-1-benzothiophene-3-carbaldehyde (CID 130816591) is 5-amino-6-iodo-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 5-amino-6-iodo-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 5-amino-6-iodo-1-benzothiophene-3-carbaldehyde is Nc1cc2c(C=O)csc2cc1I.
What is the InChIKey of 5-amino-6-iodo-1-benzothiophene-3-carbaldehyde?
The InChIKey is XGGRUFMEECPXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INOS/c10-7-2-9-6(1-8(7)11)5(3-12)4-13-9/h1-4H,11H2.
What are the key properties of 5-amino-6-iodo-1-benzothiophene-3-carbaldehyde?
5-amino-6-iodo-1-benzothiophene-3-carbaldehyde has a molecular weight of 303.12 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-iodo-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 130816591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).