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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1581318
CHEMBL1581318
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H14FNO2S

Additional synonyms for CHEMBL1581318 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(CSCC(=O)NCc2occc2)cc1
Standard InChI InChI=1S/C14H14FNO2S/c15-12-5-3-11(4-6-12)9-19-10-14(17)16-8 ...
Download InChI
Standard InChI Key OHIVOLOTMQJLIF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1581318

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
279.3 279.0729 2.97 6 42.24 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.12 2.12 2 19 0.88

Structural Alerts

There are no structural alerts for CHEMBL1581318

Compound Cross References

ChemSpider ChemSpider:OHIVOLOTMQJLIF-UHFFFAOYSA-N
PubChem SID: 14737202

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1581318



eMolecules 11331115
Mcule MCULE-2150658553
MolPort MolPort-007-936-496
PubChem 4523832
ZINC ZINC000000262801

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/OHIVOLOTMQJLIF-UHFFFAOYSA-N spacer
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