| Identification |
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| Common Name | Israpafant |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 4-(2-Chlorophenyl)-2-(2-(4-isobutylphenyl)ethyl)-6,9-dimethyl-6H-thieno(3,2-F)(1,2,4)triazolo(4,3-a)(1,4)diazepine | HMDB |
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| Chemical Formula | C28H29ClN4S |
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| Average Molecular Mass | 489.080 g/mol |
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| Monoisotopic Mass | 488.180 g/mol |
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| CAS Registry Number | 117279-73-9 |
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| IUPAC Name | 7-(2-chlorophenyl)-9,13-dimethyl-4-{2-[4-(2-methylpropyl)phenyl]ethyl}-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaene |
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| Traditional Name | 7-(2-chlorophenyl)-9,13-dimethyl-4-{2-[4-(2-methylpropyl)phenyl]ethyl}-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaene |
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| SMILES | CC(C)CC1=CC=C(CCC2=CC3=C(S2)N2C(C)=NN=C2C(C)N=C3C2=CC=CC=C2Cl)C=C1 |
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| InChI Identifier | InChI=1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3 |
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| InChI Key | RMSWMRJVUJSDGN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Thienodiazepines |
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| Sub Class | Not Available |
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| Direct Parent | Thienodiazepines |
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| Alternative Parents | |
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| Substituents | - Thieno-para-diazepine
- Phenylpropane
- 2,3,5-trisubstituted thiophene
- Para-diazepine
- Chlorobenzene
- Halobenzene
- Aryl halide
- Benzenoid
- Monocyclic benzene moiety
- Aryl chloride
- Heteroaromatic compound
- Azole
- 1,2,4-triazole
- Thiophene
- Ketimine
- Organic 1,3-dipolar compound
- Azacycle
- Propargyl-type 1,3-dipolar organic compound
- Organochloride
- Organohalogen compound
- Imine
- Hydrocarbon derivative
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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