(2e)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one (CED0271619)

Record Information

Version

1.0

Creation Date

2026-08-29 20:03:05 UTC

Update Date

2026-08-29 20:03:05 UTC

SynCED ID

CED0271619

Secondary Accession Numbers

CHEM316784

Identification

Common Name

(2e)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one

Class

Small Molecule

Description

(2e)-6-ethoxy-2-(6-ethoxy-3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one is a chemical compound with the formula C20H16O4S2. It has an average molecular weight of 384.50 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆O₄S₂

Average Molecular Mass

Not Available

Monoisotopic Mass

384.049 g/mol

CAS Registry Number

3263-31-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCOC1=CC2=C(C=C1)C(=O)C(=C3C(=O)C4=C(S3)C=C(C=C4)OCC)S2

InChI Identifier

InChI=1S/C20H16O4S2/c1-3-23-11-5-7-13-15(9-11)25-19(17(13)21)20-18(22)14-8-6-12(24-4-2)10-16(14)26-20/h5-10H,3-4H2,1-2H3/b20-19+

InChI Key

VMXWZRNWXZSSCE-FMQUCBEESA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3971.0 Log mg/kg [2200:7100]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	Not Available
CEDs000659	Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.	Textiles, leather & furnishings	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase	Q50565	Methanobacterium thermoautotrophicum	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.375 Statistical Significance 2.00e-04 Supporting Reference Compounds 1 E-value 1.55698
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.405 Statistical Significance 0.0131 Supporting Reference Compounds 242 E-value 101.905
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.405 Statistical Significance 0.0194 Supporting Reference Compounds 332 E-value 151.339
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.405 Statistical Significance 0.0082 Supporting Reference Compounds 157 E-value 63.525
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.322 Applicability Domain 0.405 Statistical Significance 0.0217 Supporting Reference Compounds 372 E-value 169.011
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.322 Applicability Domain 0.405 Statistical Significance 0.01 Supporting Reference Compounds 172 E-value 78.1606
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.322 Applicability Domain 0.405 Statistical Significance 0.0051 Supporting Reference Compounds 78 E-value 39.5474
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.322 Applicability Domain 0.405 Statistical Significance 0.004 Supporting Reference Compounds 70 E-value 31.2175
Click to view 3D structure	Segment polarity protein dishevelled homolog DVL-1	O14640	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.302 Statistical Significance 1.80e-04 Supporting Reference Compounds 1 E-value 1.40129
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.405 Statistical Significance 0.1222 Supporting Reference Compounds 793 E-value 951.395
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.304 Statistical Significance 0.0404 Supporting Reference Compounds 425 E-value 314.199
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.349 Statistical Significance 0.0243 Supporting Reference Compounds 201 E-value 189.407
Click to view 3D structure	Aryl hydrocarbon receptor	O02747	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.349 Statistical Significance 0.0017 Supporting Reference Compounds 7 E-value 12.923
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.375 Statistical Significance 0.0245 Supporting Reference Compounds 151 E-value 191.042
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.346 Statistical Significance 0.0801 Supporting Reference Compounds 315 E-value 623.339
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.375 Statistical Significance 0.0148 Supporting Reference Compounds 64 E-value 115.606
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.375 Statistical Significance 0.0354 Supporting Reference Compounds 193 E-value 275.431
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.274 Low confidence Statistical Significance 0.2592 Supporting Reference Compounds 906 E-value 2018.01
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.346 Statistical Significance 0.2371 Supporting Reference Compounds 763 E-value 1845.65
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.346 Statistical Significance 0.0636 Supporting Reference Compounds 241 E-value 495.355
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.375 Statistical Significance 0.1285 Supporting Reference Compounds 472 E-value 1000.05
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.375 Statistical Significance 0.1131 Supporting Reference Compounds 407 E-value 880.786
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.375 Statistical Significance 0.0501 Supporting Reference Compounds 165 E-value 390.336
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4	Q9Y237	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.255 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.6653
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.31 Statistical Significance 0.0229 Supporting Reference Compounds 66 E-value 178.353