![2'-[(hexahydro-2-oxo-1H-azepin-3-yl)carbamoyl]benzo[B]thiophene-2-carboxanilide](/api/spectrum/8p5bzmQX8KX/structure.png?h=300&w=458 "2'-[(hexahydro-2-oxo-1H-azepin-3-yl)carbamoyl]benzo[B]thiophene-2-carboxanilide")
| SpectraBase Compound ID | 9w09sF7MtA7 |
|---|---|
| InChI | InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26) |
| InChIKey | TUSCYCAIGRVBMD-UHFFFAOYSA-N |
| Mol Weight | 407.49 g/mol |
| Molecular Formula | C22H21N3O3S |
| Exact Mass | 407.130363 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8p5bzmQX8KX |
|---|---|
| Name | 2'-[(hexahydro-2-oxo-1H-azepin-3-yl)carbamoyl]benzo[B]thiophene-2-carboxanilide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 407.130362719 u |
| Formula | C22H21N3O3S |
| InChI | InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26) |
| InChIKey | TUSCYCAIGRVBMD-UHFFFAOYSA-N |
| Molecular Weight | 407.488 g/mol |
| SMILES | N(C1=CC=CC=C1C(=O)NC1CCCCNC1=O)C(C=1SC2=C(C=CC=C2)C1)=O |