![Ethyl 2-{[({[2-(3-isopropoxyphenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate](/api/spectrum/8q7WfRJHIUJ/structure.png?h=300&w=458 "Ethyl 2-{[({[2-(3-isopropoxyphenyl)-4-quinolinyl]carbonyl}amino)carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate")
| SpectraBase Compound ID | FcghmsfINQa |
|---|---|
| InChI | InChI=1S/C31H31N3O4S2/c1-4-37-30(36)27-22-13-6-8-15-26(22)40-29(27)34-31(39)33-28(35)23-17-25(32-24-14-7-5-12-21(23)24)19-10-9-11-20(16-19)38-18(2)3/h5,7,9-12,14,16-18H,4,6,8,13,15H2,1-3H3,(H2,33,34,35,39) |
| InChIKey | ACDZVMMAQNFXIB-UHFFFAOYSA-N |
| Mol Weight | 573.73 g/mol |
| Molecular Formula | C31H31N3O4S2 |
| Exact Mass | 573.175599 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8q7WfRJHIUJ |
|---|---|
| Name | Ethyl 2-{[({[2-(3-isopropoxyphenyl)-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 | 573.175598834 u |
| Formula | C31H31N3O4S2 |
| InChI | InChI=1S/C31H31N3O4S2/c1-4-37-30(36)27-22-13-6-8-15-26(22)40-29(27)34-31(39)33-28(35)23-17-25(32-24-14-7-5-12-21(23)24)19-10-9-11-20(16-19)38-18(2)3/h5,7,9-12,14,16-18H,4,6,8,13,15H2,1-3H3,(H2,33,34,35,39) |
| InChIKey | ACDZVMMAQNFXIB-UHFFFAOYSA-N |
| Molecular Weight | 573.726 g/mol |
| SMILES | N(C1=C(C=2CCCCC2S1)C(=O)OCC)C(NC(C=1C=C(C2=CC(OC(C)C)=CC=C2)N=C2C1C=CC=C2)=O)=S |