![Ethyl 2-{[({[2-(4-chlorophenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate](/api/spectrum/Iz8EYJCRHkq/structure.png?h=300&w=458 "Ethyl 2-{[({[2-(4-chlorophenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate")
| SpectraBase Compound ID | J0qXEyuQsRq |
|---|---|
| InChI | InChI=1S/C28H24ClN3O3S2/c1-2-35-27(34)24-19-8-4-6-10-23(19)37-26(24)32-28(36)31-25(33)20-15-22(16-11-13-17(29)14-12-16)30-21-9-5-3-7-18(20)21/h3,5,7,9,11-15H,2,4,6,8,10H2,1H3,(H2,31,32,33,36) |
| InChIKey | HGVXBOISTLPTHT-UHFFFAOYSA-N |
| Mol Weight | 550.09 g/mol |
| Molecular Formula | C28H24ClN3O3S2 |
| Exact Mass | 549.094762 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Iz8EYJCRHkq |
|---|---|
| Name | Ethyl 2-{[({[2-(4-chlorophenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 549.094761690 u |
| Formula | C28H24ClN3O3S2 |
| InChI | InChI=1S/C28H24ClN3O3S2/c1-2-35-27(34)24-19-8-4-6-10-23(19)37-26(24)32-28(36)31-25(33)20-15-22(16-11-13-17(29)14-12-16)30-21-9-5-3-7-18(20)21/h3,5,7,9,11-15H,2,4,6,8,10H2,1H3,(H2,31,32,33,36) |
| InChIKey | HGVXBOISTLPTHT-UHFFFAOYSA-N |
| Molecular Weight | 550.091 g/mol |
| SMILES | N(C1=C(C=2CCCCC2S1)C(=O)OCC)C(NC(C=1C=C(C2=CC=C(C=C2)Cl)N=C2C1C=CC=C2)=O)=S |