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Thienylfentanyl

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Thienylfentanyl
DrugBank Accession Number
DB09180
Background

Thienylfentanyl is a fentanyl analog analgesic that was sold on the black market in the 1980s until the Federal Analog Act scheduled drugs based on structural similarity rather than scheduling drugs individually. Thienylfentanyl has a similar synthesis pathway to fentanyl except 2-(2-bromoethyl)thiophene is substituted for phenethyl bromide.

Type
Small Molecule
Groups
Illicit
Structure
3D
Similar Structures
Weight
Average: 342.5
Monoisotopic: 342.176584639
Chemical Formula
C20H26N2OS
Synonyms
  • Thiofentanyl
External IDs
  • IDS-NT-005
  • IDS-NT-005(SECT.3)
  • NSC-665714
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Anilides
Alternative Parents
Aralkylamines / Piperidines / Thiophenes / Tertiary carboxylic acid amides / Heteroaromatic compounds / Trialkylamines / Amino acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
Amine / Amino acid or derivatives / Anilide / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
piperidines, thiophenes, anilide (CHEBI:61099)
Affected organisms
Not Available

Chemical Identifiers

UNII
954535Y32Y
CAS number
1165-22-6
InChI Key
YMRFZDHYDKZXPA-UHFFFAOYSA-N
InChI
InChI=1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3
IUPAC Name
N-phenyl-N-{1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}propanamide
SMILES
CCC(=O)N(C1CCN(CCC2=CC=CS2)CC1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
62380
PubChem Substance
310265088
ChemSpider
56168
ChEBI
61099
ChEMBL
CHEMBL1997223
ZINC
ZINC000000001442
Wikipedia
Thiofentanyl

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0341 mg/mLALOGPS
logP4.17ALOGPS
logP3.73Chemaxon
logS-4ALOGPS
pKa (Strongest Basic)8.76Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area23.55 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity100.48 m3·mol-1Chemaxon
Polarizability39.51 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0093000000-65b366cac31a254232dd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-4fdfbadd981825d66a85
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-2297000000-67af1fc2216a2b06c629
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4u-9153000000-cc4ec8a18d9883ed3425
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dr-0920000000-4ea0f7001a423c9e55ca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-2961000000-e831af4688b31ad55342
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.3587645
predicted
DarkChem Lite v0.1.0
[M-H]-174.56544
predicted
DeepCCS 1.0 (2019)
[M+H]+195.5786645
predicted
DarkChem Lite v0.1.0
[M+H]+176.92345
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.4329645
predicted
DarkChem Lite v0.1.0
[M+Na]+183.38318
predicted
DeepCCS 1.0 (2019)

Drug created at October 14, 2015 21:18 / Updated at June 12, 2020 16:52