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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CC3C(=O)N(C(=NC)S3)C |
|---|---|
| IUPAC Name | ethyl 2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| InChIKey | HPKFDKVYYXYMAE-UHFFFAOYSA-N |
| INCHI | 1S/C18H23N3O4S2/c1-4-25-17(24)14-10-7-5-6-8-11(10)26-15(14)20-13(22)9-12-16(23)21(3)18(19-2)27-12/h12H,4-9H2,1-3H3,(H,20,22) |
| Molecular Weight | 409.5 |
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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 Vinylogous amides Thiazolidines Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Isothioureas Azacyclic compounds Carboximidamides Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Imines Organic oxides Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Thiophene carboxylic acid or derivatives - N-arylamide - Thiazolidine - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Carboxylic acid ester - Isothiourea - Secondary carboxylic acid amide - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Imine - Carbonyl group - Organic oxide - Hydrocarbon derivative - 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 | 409.500 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 409.113 Da |
| Monoisotopic Mass | 409.113 Da |
| Topological Polar Surface Area | 142.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 642.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![(E)-ethyl 2-(2-(3-methyl-2-(methylimino)-4-oxothiazolidin-5-yl)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate , CAS No.314279-06-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)