Inhibitors of mycobacterial serine/threonine protein kinases; inhibitors of protein kinases, e.g. Mycobacterium tuberculosis protein kinase G.;
| ALogP | 3.418 |
|---|---|
| hba_count | 4 |
| HBD Count | 1 |
| Rotatable Bond | 5 |
| Canonical Smiles | CCOC(=O)C1=C(SC2=C1CCCC2=O)NC(=O)C3=CC=CC=C3 |
|---|---|
| IUPAC Name | ethyl 2-benzamido-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate |
| InChIKey | NBNLUHIYAIKQIO-UHFFFAOYSA-N |
| INCHI | 1S/C18H17NO4S/c1-2-23-18(22)14-12-9-6-10-13(20)15(12)24-17(14)19-16(21)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,19,21) |
| Isomeric SMILES | CCOC(=O)C1=C(SC2=C1CCCC2=O)NC(=O)C3=CC=CC=C3 |
| Molecular Weight | 343.39688 |
| Reaxy-Rn | 4328635 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4328635&ln= |
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 | Benzamides |
| Alternative Parents | Thiophene carboxylic acids and derivatives Benzoyl derivatives Aryl alkyl ketones Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzamide - Benzoyl - Thiophene carboxylic acid or derivatives - Aryl ketone - Aryl alkyl ketone - Thiophene - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Carboxylic acid ester - Ketone - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. |
| External Descriptors | Not available |
| DMSO(mM) Max Solubility | 10 |
|---|---|
| Molecular Weight | 343.400 g/mol |
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 343.088 Da |
| Monoisotopic Mass | 343.088 Da |
| Topological Polar Surface Area | 101.000 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 503.000 |
| 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 |
