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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL87112
CHEMBL87112
Compound Name BENZOTHIOPHENE
ChEMBL Synonyms Thianaphthene | Benzo[B]Thiophene
Max Phase 0
Trade Names
Molecular Formula C8H6S

Additional synonyms for CHEMBL87112 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1ccc2sccc2c1
Standard InChI InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
Standard InChI Key FCEHBMOGCRZNNI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL87112

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
134.2 134.019 2.9 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.2 3.2 2 9 0.52

Structural Alerts

There are no structural alerts for CHEMBL87112

Compound Cross References

ChemSpider ChemSpider:FCEHBMOGCRZNNI-UHFFFAOYSA-N
Wikipedia Benzothiophene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL87112



ACToR 95-15-8 11095-43-5
BindingDB 50167948
Brenda 195436 18935
ChEBI 35858
ChemicalBook CB0683988
eMolecules 480239
EPA CompTox Dashboard DTXSID2052736
FDA SRS 073790YQ2G
IBM Patent System E574E354680C9B6A75A8CAE367569EF9
Mcule MCULE-7277751906
MolPort MolPort-001-738-534
Nikkaji J4.710D
NMRShiftDB 10016240
PubChem 7221
PubChem: Thomson Pharma 15264852
SureChEMBL SCHEMBL7023
ZINC ZINC000001679161

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