Navigation

2-THIOPHENENECARBOXALDEHYDE

Compound

Name and Classification

ID: CHEMBL328441

Name: 2-THIOPHENENECARBOXALDEHYDE

Max Phase:

Preclinical Learn more

Molecular Formula: C5H4OS

Molecular Weight: 112.15

Molecule Type: Small molecule

Synonyms and Trade Names:

Thiophene-2-Carbaldehyde

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

Click on a chip to see all the compounds that belong to the corresponding source.

Scientific Literature

Alternative Forms

Alternative forms of compound CHEMBL328441

Click the button below to see the parent and its alternative forms in a new page.

Browse All

Parent:

CHEMBL328441

2-THIOPHENENECARBOXALDEHYDE

Activity Charts

Bioactivity Summary

Explore all related Activities

Total

IC50

Activity

EC50

Inhibition

CC50

mortality

Assay Summary

Explore all related Assays

Total

B - Binding

F - Functional

A - ADME

Target Summary

Explore all related Targets

Total

N/A

Enzyme

Transporter

Literature

Histogram Settings

Interval Size (1)

Total

Journal:

J Med Chem

Bioorg Med Chem

ACS Med Chem Lett

Bioorg Med Chem Lett

J Agric Food Chem

The table below displays ChEMBL targets which are predicted to interact with 2-THIOPHENENECARBOXALDEHYDE (CHEMBL328441). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not 2-THIOPHENENECARBOXALDEHYDE (CHEMBL328441) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4

Target	Target Pref. Name	Confidence 70%	Confidence 80%	Confidence 90%	Activity Threshold
CHEMBL2902	Dihydrofolate reductase	inactive	inactive	inactive	6
CHEMBL2725	Beta-lactamase	empty	inactive	both	6
CHEMBL5062	Coagulation factor X	empty	empty	empty	6.5
CHEMBL1947	Thyroid hormone receptor beta-1	inactive	inactive	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	inactive	inactive	inactive	6

Calculated Properties

Molecular Weight:

112.15

Molecular Weight (Monoisotopic):

111.9983

AlogP:

1.56

#Rotatable Bonds:

Polar Surface Area:

17.07

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

1.60

CX LogD:

1.60

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.50

Np Likeness Score:

-2.15

Structural Alerts

Alert Set	Priority	Alerts
BMS	7	Alert ID: 80969295 Alert Name: aldehyde 1 1 out of 1
Dundee	4	Alert ID: 79303108 Alert Name: aldehyde 1 1 out of 1
MLSMR	3	Alert ID: 81475984 Alert Name: aldehyde 1 1 out of 1