![methyl 2-(acetylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate](/api/spectrum/1IOcWLXSQGq/structure.png?h=300&w=458 "methyl 2-(acetylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate")
| SpectraBase Compound ID | LNoG3nk5nbP |
|---|---|
| InChI | InChI=1S/C13H17NO3S/c1-8(15)14-12-11(13(16)17-2)9-6-4-3-5-7-10(9)18-12/h3-7H2,1-2H3,(H,14,15) |
| InChIKey | KQMLFZCLJHMPLU-UHFFFAOYSA-N |
| Mol Weight | 267.34 g/mol |
| Molecular Formula | C13H17NO3S |
| Exact Mass | 267.092915 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1IOcWLXSQGq |
|---|---|
| Name | Methyl 2-(acetylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[B]thiophene-3-carboxylate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 267.092914582 u |
| Formula | C13H17NO3S |
| InChI | InChI=1S/C13H17NO3S/c1-8(15)14-12-11(13(16)17-2)9-6-4-3-5-7-10(9)18-12/h3-7H2,1-2H3,(H,14,15) |
| InChIKey | KQMLFZCLJHMPLU-UHFFFAOYSA-N |
| Molecular Weight | 267.343 g/mol |
| SMILES | N(C1=C(C=2CCCCCC2S1)C(=O)OC)C(=O)C |