![methyl 2-[({[(2-phenyl-4-quinolinyl)carbonyl]amino}carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate](/api/spectrum/Dpgtlzj1H76/structure.png?h=300&w=458 "methyl 2-[({[(2-phenyl-4-quinolinyl)carbonyl]amino}carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate")
| SpectraBase Compound ID | GWTt0lFeXWN |
|---|---|
| InChI | InChI=1S/C28H25N3O3S2/c1-34-27(33)24-19-13-6-3-7-15-23(19)36-26(24)31-28(35)30-25(32)20-16-22(17-10-4-2-5-11-17)29-21-14-9-8-12-18(20)21/h2,4-5,8-12,14,16H,3,6-7,13,15H2,1H3,(H2,30,31,32,35) |
| InChIKey | IVNAMNHQOPKVOE-UHFFFAOYSA-N |
| Mol Weight | 515.65 g/mol |
| Molecular Formula | C28H25N3O3S2 |
| Exact Mass | 515.133734 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Dpgtlzj1H76 |
|---|---|
| Name | Methyl 2-[({[(2-phenyl-4-quinolinyl)carbonyl]amino}carbothioyl)amino]-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 | 515.133734022 u |
| Formula | C28H25N3O3S2 |
| InChI | InChI=1S/C28H25N3O3S2/c1-34-27(33)24-19-13-6-3-7-15-23(19)36-26(24)31-28(35)30-25(32)20-16-22(17-10-4-2-5-11-17)29-21-14-9-8-12-18(20)21/h2,4-5,8-12,14,16H,3,6-7,13,15H2,1H3,(H2,30,31,32,35) |
| InChIKey | IVNAMNHQOPKVOE-UHFFFAOYSA-N |
| Molecular Weight | 515.646 g/mol |
| SMILES | N(C1=C(C=2CCCCCC2S1)C(=O)OC)C(NC(C=1C=C(C2=CC=CC=C2)N=C2C1C=CC=C2)=O)=S |