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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL200062
CHEMBL200062
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H17NO2S

Additional synonyms for CHEMBL200062 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)OC(=O)c1[nH]c2ccccc2c1Sc3ccccc3
Standard InChI InChI=1S/C18H17NO2S/c1-12(2)21-18(20)16-17(22-13-8-4-3-5-9-1 ...
Download InChI
Standard InChI Key CIEJDDRWESEPGF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL200062

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
311.4 311.098 4.88 4 42.09 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
- - 4.36 4.36 3 22 0.7

Structural Alerts

There are 1 structural alerts for CHEMBL200062. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CIEJDDRWESEPGF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL200062



IBM Patent System 17ABBE3B7C80950F076A3333D4A59E7B
PubChem 11630982
PubChem: Thomson Pharma 16734123
SureChEMBL SCHEMBL5812186
ZINC ZINC000013680282

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