Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-04-27 22:22:50 UTC |
---|
Updated at | 2022-04-27 22:22:50 UTC |
---|
NP-MRD ID | NP0050911 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Thienodolin |
---|
Description | Thienodolin belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Thienodolin is an extremely weak basic (essentially neutral) compound (based on its pKa). Thienodolin is found in Apis cerana, Streptomyces alboflavus, Streptomyces albogriseolus and Trypanosoma brucei. Thienodolin was first documented in 2012 (PMID: 22816309). An indole alkaloid that is a thienoindole ring with carboxamide group and chlorine substituents at positions 2 and 6 respectively. |
---|
Structure | NC(=O)C1=CC2=C(NC3=CC(Cl)=CC=C23)S1 InChI=1S/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15) |
---|
Synonyms | Not Available |
---|
Chemical Formula | C11H7ClN2OS |
---|
Average Mass | 250.7000 Da |
---|
Monoisotopic Mass | 249.99676 Da |
---|
IUPAC Name | 6-chloro-8H-thieno[2,3-b]indole-2-carboxamide |
---|
Traditional Name | thienodolin |
---|
CAS Registry Number | Not Available |
---|
SMILES | NC(=O)C1=CC2=C(NC3=CC(Cl)=CC=C23)S1 |
---|
InChI Identifier | InChI=1S/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15) |
---|
InChI Key | LREDECYEGMWOAR-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Indoles and derivatives |
---|
Sub Class | Indoles |
---|
Direct Parent | Indoles |
---|
Alternative Parents | |
---|
Substituents | - Indole
- 2-heteroaryl carboxamide
- Thienopyrrole
- Thiophene carboxamide
- Thiophene carboxylic acid or derivatives
- 2,3,5-trisubstituted thiophene
- Benzenoid
- Aryl halide
- Aryl chloride
- Heteroaromatic compound
- Thiophene
- Azole
- Pyrrole
- Primary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Azacycle
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|