![3-({[3-(aminocarbonyl)-5-methyl-4-phenyl-2-thienyl]amino}carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid](/api/spectrum/IKOMAbz2H9G/structure.png?h=300&w=458 "3-({[3-(aminocarbonyl)-5-methyl-4-phenyl-2-thienyl]amino}carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid")
| SpectraBase Compound ID | 3V8EmdxzaTE |
|---|---|
| InChI | InChI=1S/C21H22N2O4S/c1-10-14(11-5-3-2-4-6-11)17(18(22)24)20(28-10)23-19(25)15-12-7-8-13(9-12)16(15)21(26)27/h2-6,12-13,15-16H,7-9H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/t12-,13+,15-,16-/m1/s1 |
| InChIKey | ASHUMHUOECUMPQ-OCVGTWLNSA-N |
| Mol Weight | 398.48 g/mol |
| Molecular Formula | C21H22N2O4S |
| Exact Mass | 398.130028 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IKOMAbz2H9G |
|---|---|
| Name | 3-({[3-(aminocarbonyl)-5-methyl-4-phenyl-2-thienyl]amino}carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.130028366 u |
| Formula | C21H22N2O4S |
| InChI | InChI=1S/C21H22N2O4S/c1-10-14(11-5-3-2-4-6-11)17(18(22)24)20(28-10)23-19(25)15-12-7-8-13(9-12)16(15)21(26)27/h2-6,12-13,15-16H,7-9H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/t12-,13+,15-,16-/m1/s1 |
| InChIKey | ASHUMHUOECUMPQ-OCVGTWLNSA-N |
| Molecular Weight | 398.477 g/mol |
| SMILES | N(C1=C(C(=O)N)C(=C(S1)C)C=1C=CC=CC1)C([C@]1([C@](C(=O)O)([C@@]2(C[C@]1(CC2)[H])[H])[H])[H])=O |