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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1650632
CHEMBL1650632
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H9NOS

Additional synonyms for CHEMBL1650632 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccccc1c2nc3ccccc3s2
Standard InChI InChI=1S/C13H9NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10 ...
Download InChI
Standard InChI Key MVVGSPCXHRFDDR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1650632

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
227.3 227.0405 3.6 1 61.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.21 1.27 3.66 3.5 3 16 0.69

Structural Alerts

There are no structural alerts for CHEMBL1650632

Compound Cross References

ChemSpider ChemSpider:MVVGSPCXHRFDDR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1650632



ACToR 3411-95-8
eMolecules 525263
EPA CompTox Dashboard DTXSID6063018
IBM Patent System 6234584A452AEA85A8A7C43DECB3FC41
Mcule MCULE-3223177941
MolPort MolPort-001-661-517
Nikkaji J124.110I
NMRShiftDB 20146170
PubChem: Thomson Pharma 14868110
SureChEMBL SCHEMBL196475
ZINC ZINC000000235985

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