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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL90017
CHEMBL90017
Compound Name ALPHA-TERTHIENYL
ChEMBL Synonyms Alpha-Terthienyl
Max Phase 0
Trade Names
Molecular Formula C12H8S3

Additional synonyms for CHEMBL90017 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES c1csc(c1)c2ccc(s2)c3cccs3
Standard InChI InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-1 ...
Download InChI
Standard InChI Key KXSFECAJUBPPFE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL90017

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
248.4 247.9788 5.02 2 84.72 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.09 5.09 3 15 0.61

Structural Alerts

There are no structural alerts for CHEMBL90017

Compound Cross References

ChemSpider ChemSpider:KXSFECAJUBPPFE-UHFFFAOYSA-N
PubChem SID: 144210965
Wikipedia Terthiophene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL90017



ACToR 1081-34-1
ChEBI 10335
eMolecules 497029
EPA CompTox Dashboard DTXSID2041206
FDA SRS 0P77RAU2RR
IBM Patent System BF47690FC4A382C115C6D3F748410BF1
KEGG Ligand C08460
Mcule MCULE-6703208774
MolPort MolPort-000-006-358
Nikkaji J102.960F
NMRShiftDB 10022033
PubChem 65067
PubChem: Thomson Pharma 15196671
SureChEMBL SCHEMBL147274
ZINC ZINC000000109841

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