![Ethyl 2-[(2-{[(4-methylphenyl)sulfonyl]amino}benzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate](/api/spectrum/GWYnJwO242h/structure.png?h=300&w=458 "Ethyl 2-[(2-{[(4-methylphenyl)sulfonyl]amino}benzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate")
| SpectraBase Compound ID | LjBQCoqnmQX |
|---|---|
| InChI | InChI=1S/C25H26N2O5S2/c1-3-32-25(29)22-19-9-5-7-11-21(19)33-24(22)26-23(28)18-8-4-6-10-20(18)27-34(30,31)17-14-12-16(2)13-15-17/h4,6,8,10,12-15,27H,3,5,7,9,11H2,1-2H3,(H,26,28) |
| InChIKey | BKLWXWIHVBSGMS-UHFFFAOYSA-N |
| Mol Weight | 498.61 g/mol |
| Molecular Formula | C25H26N2O5S2 |
| Exact Mass | 498.128314 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GWYnJwO242h |
|---|---|
| Name | Ethyl 2-[(2-{[(4-methylphenyl)sulfonyl]amino}benzoyl)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 | 498.128314288 u |
| Formula | C25H26N2O5S2 |
| InChI | InChI=1S/C25H26N2O5S2/c1-3-32-25(29)22-19-9-5-7-11-21(19)33-24(22)26-23(28)18-8-4-6-10-20(18)27-34(30,31)17-14-12-16(2)13-15-17/h4,6,8,10,12-15,27H,3,5,7,9,11H2,1-2H3,(H,26,28) |
| InChIKey | BKLWXWIHVBSGMS-UHFFFAOYSA-N |
| Molecular Weight | 498.612 g/mol |
| SMILES | N(C1=C(C=2CCCCC2S1)C(=O)OCC)C(C=1C(NS(C2=CC=C(C=C2)C)(=O)=O)=CC=CC1)=O |