for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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(=C1C)C(=O)OCC)NC(=O)CCN2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-] |
|---|---|
| IUPAC Name | diethyl 3-methyl-5-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2,4-dicarboxylate |
| InChIKey | KWQSNIVTXWYLSB-UHFFFAOYSA-N |
| INCHI | 1S/C22H21N3O9S/c1-4-33-21(29)15-11(3)17(22(30)34-5-2)35-18(15)23-14(26)9-10-24-19(27)12-7-6-8-13(25(31)32)16(12)20(24)28/h6-8H,4-5,9-10H2,1-3H3,(H,23,26) |
| Molecular Weight | 503.500 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoindoles and derivatives |
| Subclass | Isoindolines |
| Intermediate Tree Nodes | Isoindolones |
| Direct Parent | Phthalimides |
| Alternative Parents | Isoindoles Thiophene carboxylic acids and derivatives N-arylamides Nitroaromatic compounds Benzenoids Dicarboxylic acids and derivatives N-substituted carboxylic acid imides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phthalimide - Isoindole - Nitroaromatic compound - Thiophene carboxylic acid or derivatives - N-arylamide - Dicarboxylic acid or derivatives - Carboxylic acid imide, n-substituted - Benzenoid - Vinylogous amide - Heteroaromatic compound - Thiophene - Carboxylic acid imide - Organic nitro compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Organic oxide - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides. |
| External Descriptors | Not available |
| Molecular Weight | 503.500 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 10 |
| Exact Mass | 503.1 Da |
| Monoisotopic Mass | 503.1 Da |
| Topological Polar Surface Area | 193.000 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 892.000 |
| 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 |
![diethyl 3-methyl-5-{[3-(4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-2,4-thiophenedicarboxylate , CAS No.1591164](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)