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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=NC2=C(C3=C(S2)CCCC3)C(=N1)SCC(=O)NC4=C(C=CC(=C4)C(=O)OC)C(=O)OC |
|---|---|
| IUPAC Name | dimethyl 2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate |
| InChIKey | URDPYXFDLKVDQG-UHFFFAOYSA-N |
| INCHI | 1S/C23H23N3O5S2/c1-12-24-20(19-15-6-4-5-7-17(15)33-21(19)25-12)32-11-18(27)26-16-10-13(22(28)30-2)8-9-14(16)23(29)31-3/h8-10H,4-7,11H2,1-3H3,(H,26,27) |
| Molecular Weight | 485.6 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acylaminobenzoic acid and derivatives |
| Alternative Parents | p-Phthalate esters P-phthalic acid and derivatives Benzoic acid esters Thienopyrimidines Anilides Benzoyl derivatives N-arylamides Alkylarylthioethers Pyrimidines and pyrimidine derivatives Dicarboxylic acids and derivatives Vinylogous amides Thiophenes Methyl esters Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Sulfenyl compounds Carbonyl compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Para-phthalic acid ester - Phthalate ester - Acylaminobenzoic acid or derivatives - Para_phthalic_acid - Benzoate ester - Thienopyrimidine - Anilide - Aryl thioether - Benzoyl - N-arylamide - Alkylarylthioether - Dicarboxylic acid or derivatives - Pyrimidine - Heteroaromatic compound - Methyl ester - Thiophene - Vinylogous amide - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
| External Descriptors | Not available |
| Molecular Weight | 485.600 g/mol |
|---|---|
| XLogP3 | 5.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 8 |
| Exact Mass | 485.108 Da |
| Monoisotopic Mass | 485.108 Da |
| Topological Polar Surface Area | 161.000 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 741.000 |
| 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 |
![Dimethyl 2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate , CAS No.315711-47-8](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)