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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2172258
CHEMBL2172258
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H10N2O4S

Additional synonyms for CHEMBL2172258 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccccc1NC(=O)CC2SC(=O)NC2=O
Standard InChI InChI=1S/C11H10N2O4S/c14-7-4-2-1-3-6(7)12-9(15)5-8-10(16)13- ...
Download InChI
Standard InChI Key QIQMFRHXYDLILE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2172258

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
266.3 266.0361 1.07 3 95.5 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.03 1.88 .67 -.69 1 18 0.71

Structural Alerts

There are 3 structural alerts for CHEMBL2172258. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QIQMFRHXYDLILE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2172258



Brenda 8963
eMolecules 832027 30384127
Mcule MCULE-1976479901
MolPort MolPort-005-976-996 MolPort-000-436-631
PubChem 2905088

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