![Methyl 2-{[({[2-(4-chlorophenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate](/api/spectrum/JdOKQQldzof/structure.png?h=300&w=458 "Methyl 2-{[({[2-(4-chlorophenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate")
| SpectraBase Compound ID | HdfE42pQcza |
|---|---|
| InChI | InChI=1S/C27H22ClN3O3S2/c1-34-26(33)23-18-7-3-5-9-22(18)36-25(23)31-27(35)30-24(32)19-14-21(15-10-12-16(28)13-11-15)29-20-8-4-2-6-17(19)20/h2,4,6,8,10-14H,3,5,7,9H2,1H3,(H2,30,31,32,35) |
| InChIKey | FSTPNEZKRCQCHR-UHFFFAOYSA-N |
| Mol Weight | 536.06 g/mol |
| Molecular Formula | C27H22ClN3O3S2 |
| Exact Mass | 535.079112 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 | JdOKQQldzof |
|---|---|
| Name | Methyl 2-{[({[2-(4-chlorophenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 535.079111625 u |
| Formula | C27H22ClN3O3S2 |
| InChI | InChI=1S/C27H22ClN3O3S2/c1-34-26(33)23-18-7-3-5-9-22(18)36-25(23)31-27(35)30-24(32)19-14-21(15-10-12-16(28)13-11-15)29-20-8-4-2-6-17(19)20/h2,4,6,8,10-14H,3,5,7,9H2,1H3,(H2,30,31,32,35) |
| InChIKey | FSTPNEZKRCQCHR-UHFFFAOYSA-N |
| Molecular Weight | 536.064 g/mol |
| SMILES | N(C1=C(C=2CCCCC2S1)C(=O)OC)C(NC(C=1C=C(C2=CC=C(C=C2)Cl)N=C2C1C=CC=C2)=O)=S |