5-amino-7-chloro-1-benzothiophene-2-carbaldehyde

C9H6ClNOS — CID 131030906

IUPAC5-amino-7-chloro-1-benzothiophene-2-carbaldehyde
SMILESNc1cc(Cl)c2sc(C=O)cc2c1
InChIInChI=1S/C9H6ClNOS/c10-8-3-6(11)1-5-2-7(4-12)13-9(5)8/h1-4H,11H2
InChIKeyWLIKRKKLAYGULH-UHFFFAOYSA-N
MW211.67 g/mol
LogP2.95
Rot. Bonds1

About 5-amino-7-chloro-1-benzothiophene-2-carbaldehyde

5-amino-7-chloro-1-benzothiophene-2-carbaldehyde (PubChem CID 131030906) has the molecular formula C9H6ClNOS and a molecular weight of 211.67 g/mol. Its IUPAC name is 5-amino-7-chloro-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-amino-7-chloro-1-benzothiophene-2-carbaldehyde
PubChem CID131030906
Molecular FormulaC9H6ClNOS
Molecular Weight211.67 g/mol
Exact Mass210.99
IUPAC Name5-amino-7-chloro-1-benzothiophene-2-carbaldehyde
SMILESNc1cc(Cl)c2sc(C=O)cc2c1
InChIInChI=1S/C9H6ClNOS/c10-8-3-6(11)1-5-2-7(4-12)13-9(5)8/h1-4H,11H2
InChIKeyWLIKRKKLAYGULH-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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Related Compounds

7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130956451
7-chloro-2-methyl-1-benzothiophen-5-amine
CID 130969769
7-chloro-6-hydroxy-1-benzothiophene-2-carbaldehyde
CID 130926436
7-amino-5-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 131218696
7-chloro-1-benzothiophen-5-amine
CID 68726057
7-fluoro-5-iodo-1-benzothiophene-2-carbaldehyde
CID 131098249
7-chloro-4-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde
CID 88879321
6-amino-7-(bromomethyl)-1-benzothiophene-2-carbaldehyde
CID 131098336
2-chloro-1-benzothiophene-5,7-diamine
CID 131080471
6-chlorothieno[2,3-b]pyridine-2-carbaldehyde;methanol
CID 177202395
4-amino-2-chloro-6-ethylphenol
CID 91674507
6-hydroxy-7-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 131145574

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-chloro-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 5-amino-7-chloro-1-benzothiophene-2-carbaldehyde (CID 131030906) is 5-amino-7-chloro-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 5-amino-7-chloro-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 5-amino-7-chloro-1-benzothiophene-2-carbaldehyde is Nc1cc(Cl)c2sc(C=O)cc2c1.
What is the InChIKey of 5-amino-7-chloro-1-benzothiophene-2-carbaldehyde?
The InChIKey is WLIKRKKLAYGULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNOS/c10-8-3-6(11)1-5-2-7(4-12)13-9(5)8/h1-4H,11H2.
What are the key properties of 5-amino-7-chloro-1-benzothiophene-2-carbaldehyde?
5-amino-7-chloro-1-benzothiophene-2-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 5-amino-7-chloro-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 131030906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).