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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1770735
CHEMBL1770735
Compound Name
ChEMBL Synonyms Benzo[B]Thiophen-2-Ylmethanamine
Max Phase 0
Trade Names
Molecular Formula C9H9NS

Additional synonyms for CHEMBL1770735 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCc1cc2ccccc2s1
Standard InChI InChI=1S/C9H9NS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H,6,10H2
Standard InChI Key WKYFWFHTABURGB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1770735

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
163.2 163.0456 2.36 1 26.02 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.95 2.56 1.01 2 11 0.69

Structural Alerts

There are no structural alerts for CHEMBL1770735

Compound Cross References

ChemSpider ChemSpider:WKYFWFHTABURGB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1770735



ACToR 6314-43-8
BindingDB 50342656
eMolecules 720248
EPA CompTox Dashboard DTXSID50285047
IBM Patent System 7742B85D5526CD09D277C5AF564A8CF7
Mcule MCULE-9651554232
MolPort MolPort-000-142-439
Nikkaji J673.441C
PubChem 237074
PubChem: Thomson Pharma 16044627
SureChEMBL SCHEMBL240588
ZINC ZINC000000064943

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