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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)CSC3=NC(=CC(=N3)C)C |
|---|---|
| IUPAC Name | ethyl 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate |
| InChIKey | LGNHRIBQFHHMCI-UHFFFAOYSA-N |
| INCHI | 1S/C18H21N3O3S2/c1-4-24-17(23)15-12-6-5-7-13(12)26-16(15)21-14(22)9-25-18-19-10(2)8-11(3)20-18/h8H,4-7,9H2,1-3H3,(H,21,22) |
| Molecular Weight | 391.500 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thiophenes |
| Subclass | Thiophene carboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiophene carboxylic acids and derivatives |
| Alternative Parents | N-arylamides Alkylarylthioethers Pyrimidines and pyrimidine derivatives Vinylogous amides 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 heteropolycyclic compounds |
| Substituents | Aryl thioether - Thiophene carboxylic acid or derivatives - N-arylamide - Alkylarylthioether - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiophene carboxylic acids and derivatives. These are compounds containing a thiophene ring which bears a carboxylic acid group (or a salt/ester thereof). |
| External Descriptors | Not available |
| Molecular Weight | 391.500 g/mol |
|---|---|
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Exact Mass | 391.102 Da |
| Monoisotopic Mass | 391.102 Da |
| Topological Polar Surface Area | 135.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 512.000 |
| 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 |
![ethyl 2-(2-((4,6-dimethylpyrimidin-2-yl)thio)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate , CAS No.330555-57-2](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)