4-amino-3-chloro-1-benzothiophene-7-carbaldehyde

C9H6ClNOS — CID 131191045

IUPAC4-amino-3-chloro-1-benzothiophene-7-carbaldehyde
SMILESNc1ccc(C=O)c2scc(Cl)c12
InChIInChI=1S/C9H6ClNOS/c10-6-4-13-9-5(3-12)1-2-7(11)8(6)9/h1-4H,11H2
InChIKeyIRYVCARHQSMUJL-UHFFFAOYSA-N
MW211.67 g/mol
LogP2.95
Rot. Bonds1

About 4-amino-3-chloro-1-benzothiophene-7-carbaldehyde

4-amino-3-chloro-1-benzothiophene-7-carbaldehyde (PubChem CID 131191045) has the molecular formula C9H6ClNOS and a molecular weight of 211.67 g/mol. Its IUPAC name is 4-amino-3-chloro-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name4-amino-3-chloro-1-benzothiophene-7-carbaldehyde
PubChem CID131191045
Molecular FormulaC9H6ClNOS
Molecular Weight211.67 g/mol
Exact Mass210.99
IUPAC Name4-amino-3-chloro-1-benzothiophene-7-carbaldehyde
SMILESNc1ccc(C=O)c2scc(Cl)c12
InChIInChI=1S/C9H6ClNOS/c10-6-4-13-9-5(3-12)1-2-7(11)8(6)9/h1-4H,11H2
InChIKeyIRYVCARHQSMUJL-UHFFFAOYSA-N
XLogP2.95
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 52.95
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-3-chloro-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 4-amino-3-chloro-1-benzothiophene-7-carbaldehyde (CID 131191045) is 4-amino-3-chloro-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 4-amino-3-chloro-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 4-amino-3-chloro-1-benzothiophene-7-carbaldehyde is Nc1ccc(C=O)c2scc(Cl)c12.
What is the InChIKey of 4-amino-3-chloro-1-benzothiophene-7-carbaldehyde?
The InChIKey is IRYVCARHQSMUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNOS/c10-6-4-13-9-5(3-12)1-2-7(11)8(6)9/h1-4H,11H2.
What are the key properties of 4-amino-3-chloro-1-benzothiophene-7-carbaldehyde?
4-amino-3-chloro-1-benzothiophene-7-carbaldehyde has a molecular weight of 211.67 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 131191045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).