![N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-4-methylbenzamide](/api/spectrum/F8mLinAZEqR/structure.png?h=300&w=458 "N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-4-methylbenzamide")
| SpectraBase Compound ID | ITUqfSIqqjL |
|---|---|
| InChI | InChI=1S/C18H18N2OS/c1-12-7-9-13(10-8-12)17(21)20-18-15(11-19)14-5-3-2-4-6-16(14)22-18/h7-10H,2-6H2,1H3,(H,20,21) |
| InChIKey | KPMGVLUDNKCKJE-UHFFFAOYSA-N |
| Mol Weight | 310.42 g/mol |
| Molecular Formula | C18H18N2OS |
| Exact Mass | 310.113984 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F8mLinAZEqR |
|---|---|
| Name | N-(3-Cyano-5,6,7,8-tetrahydro-4H-cyclohepta[B]thien-2-yl)-4-methylbenzamide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 310.113984381 u |
| Formula | C18H18N2OS |
| InChI | InChI=1S/C18H18N2OS/c1-12-7-9-13(10-8-12)17(21)20-18-15(11-19)14-5-3-2-4-6-16(14)22-18/h7-10H,2-6H2,1H3,(H,20,21) |
| InChIKey | KPMGVLUDNKCKJE-UHFFFAOYSA-N |
| SMILES | N(C1=C(C=2CCCCCC2S1)C#N)C(C1=CC=C(C=C1)C)=O |