3-chloro-4-formyl-1-benzothiophene-7-carbonitrile

C10H4ClNOS — CID 131031217

IUPAC3-chloro-4-formyl-1-benzothiophene-7-carbonitrile
SMILESN#Cc1ccc(C=O)c2c(Cl)csc12
InChIInChI=1S/C10H4ClNOS/c11-8-5-14-10-6(3-12)1-2-7(4-13)9(8)10/h1-2,4-5H
InChIKeyVJIHCAGBILOYAF-UHFFFAOYSA-N
MW221.67 g/mol
LogP3.24
Rot. Bonds1

About 3-chloro-4-formyl-1-benzothiophene-7-carbonitrile

3-chloro-4-formyl-1-benzothiophene-7-carbonitrile (PubChem CID 131031217) has the molecular formula C10H4ClNOS and a molecular weight of 221.67 g/mol. Its IUPAC name is 3-chloro-4-formyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name3-chloro-4-formyl-1-benzothiophene-7-carbonitrile
PubChem CID131031217
Molecular FormulaC10H4ClNOS
Molecular Weight221.67 g/mol
Exact Mass220.97
IUPAC Name3-chloro-4-formyl-1-benzothiophene-7-carbonitrile
SMILESN#Cc1ccc(C=O)c2c(Cl)csc12
InChIInChI=1S/C10H4ClNOS/c11-8-5-14-10-6(3-12)1-2-7(4-13)9(8)10/h1-2,4-5H
InChIKeyVJIHCAGBILOYAF-UHFFFAOYSA-N
XLogP3.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.67
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-chloro-4-formyl-1-benzothiophene-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-chloro-1-benzothiophene-7-carbaldehyde
CID 131191045
4-chloro-3-formyl-1-benzothiophene-5-carbonitrile
CID 131080556
7-amino-6-formyl-1-benzothiophene-3-carbonitrile
CID 131030799
3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 131190906
3-amino-1-benzothiophene-4,7-dicarbonitrile
CID 130817005
7-formyl-5-iodo-1-benzothiophene-3-carbonitrile
CID 131169492
7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile
CID 130971755
4-amino-3-methyl-1-benzothiophene-7-carbonitrile
CID 131119383
4-fluoro-3-methyl-1-benzothiophene-7-carbonitrile
CID 131058049
7-chloro-1-benzothiophene-4-carbonitrile
CID 130063068
3,7-dihydroxy-1-benzothiophene-4-carbaldehyde
CID 130839061
2-chlorobenzaldehyde;2-nitrobenzonitrile
CID 87358266

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-formyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 3-chloro-4-formyl-1-benzothiophene-7-carbonitrile (CID 131031217) is 3-chloro-4-formyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 3-chloro-4-formyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 3-chloro-4-formyl-1-benzothiophene-7-carbonitrile is N#Cc1ccc(C=O)c2c(Cl)csc12.
What is the InChIKey of 3-chloro-4-formyl-1-benzothiophene-7-carbonitrile?
The InChIKey is VJIHCAGBILOYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClNOS/c11-8-5-14-10-6(3-12)1-2-7(4-13)9(8)10/h1-2,4-5H.
What are the key properties of 3-chloro-4-formyl-1-benzothiophene-7-carbonitrile?
3-chloro-4-formyl-1-benzothiophene-7-carbonitrile has a molecular weight of 221.67 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-formyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 131031217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).