| SpectraBase Compound ID | 1AsyYfCeoJd |
|---|---|
| InChI | InChI=1S/C16H16N2O3S/c1-21-16(20)13-11-4-2-3-5-12(11)22-15(13)18-14(19)10-6-8-17-9-7-10/h6-9H,2-5H2,1H3,(H,18,19) |
| InChIKey | OMFOGHQWBSSBSM-UHFFFAOYSA-N |
| Mol Weight | 316.38 g/mol |
| Molecular Formula | C16H16N2O3S |
| Exact Mass | 316.088164 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KLoswQLngzV |
|---|---|
| Name | Methyl 2-(isonicotinoylamino)-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 | 316.088163554 u |
| Formula | C16H16N2O3S |
| InChI | InChI=1S/C16H16N2O3S/c1-21-16(20)13-11-4-2-3-5-12(11)22-15(13)18-14(19)10-6-8-17-9-7-10/h6-9H,2-5H2,1H3,(H,18,19) |
| InChIKey | OMFOGHQWBSSBSM-UHFFFAOYSA-N |
| SMILES | N(C1=C(C=2CCCCC2S1)C(=O)OC)C(=O)C=1C=CN=CC1 |