![2-{[(2E)-2-cyano-3-(3-methyl-2-thienyl)-2-propenoyl]amino}benzoic acid](/api/spectrum/CjjveupDm3b/structure.png?h=300&w=458 "2-{[(2E)-2-cyano-3-(3-methyl-2-thienyl)-2-propenoyl]amino}benzoic acid")
| SpectraBase Compound ID | 40ZrRjP0XtQ |
|---|---|
| InChI | InChI=1S/C16H12N2O3S/c1-10-6-7-22-14(10)8-11(9-17)15(19)18-13-5-3-2-4-12(13)16(20)21/h2-8H,1H3,(H,18,19)(H,20,21)/b11-8+ |
| InChIKey | VYFTXLWDJCHZGR-DHZHZOJOSA-N |
| Mol Weight | 312.34 g/mol |
| Molecular Formula | C16H12N2O3S |
| Exact Mass | 312.056863 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | CjjveupDm3b |
|---|---|
| Name | 2-{[(2E)-2-cyano-3-(3-methyl-2-thienyl)-2-propenoyl]amino}benzoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.056863425 u |
| Formula | C16H12N2O3S |
| InChI | InChI=1S/C16H12N2O3S/c1-10-6-7-22-14(10)8-11(9-17)15(19)18-13-5-3-2-4-12(13)16(20)21/h2-8H,1H3,(H,18,19)(H,20,21)/b11-8+ |
| InChIKey | VYFTXLWDJCHZGR-DHZHZOJOSA-N |
| SMILES | N(C(\C(=C\C1=C(C=CS1)C)C#N)=O)C=1C(C(=O)O)=CC=CC1 |