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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCOC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)CSC3=NC=NN3 |
|---|---|
| IUPAC Name | ethyl 4-thiophen-2-yl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate |
| InChIKey | JRKDQGNFXYQKBA-UHFFFAOYSA-N |
| INCHI | 1S/C15H14N4O3S3/c1-2-22-14(21)12-9(10-4-3-5-23-10)6-24-13(12)18-11(20)7-25-15-16-8-17-19-15/h3-6,8H,2,7H2,1H3,(H,18,20)(H,16,17,19) |
| Molecular Weight | 394.5 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Bi- and oligothiophenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bi- and oligothiophenes |
| Alternative Parents | Thiophene carboxylic acids and derivatives N-arylamides Alkylarylthioethers Vinylogous amides Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Bithiophene - Aryl thioether - Thiophene carboxylic acid or derivatives - N-arylamide - Alkylarylthioether - Azole - Thiophene - 1,2,4-triazole - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Sulfenyl compound - Azacycle - Carboxylic acid derivative - Thioether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 394.500 g/mol |
|---|---|
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 8 |
| Exact Mass | 394.023 Da |
| Monoisotopic Mass | 394.023 Da |
| Topological Polar Surface Area | 179.000 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 485.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![2-[[1-oxo-2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino]-4-thiophen-2-yl-3-thiophenecarboxylic acid ethyl ester , CAS No.690646-90-3](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)