![Methyl 2-[({[(2-phenyl-4-quinolinyl)carbonyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate](/api/spectrum/3623rSmEiXQ/structure.png?h=300&w=458 "Methyl 2-[({[(2-phenyl-4-quinolinyl)carbonyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate")
| SpectraBase Compound ID | 6sDvYk1K5iZ |
|---|---|
| InChI | InChI=1S/C27H23N3O3S2/c1-33-26(32)23-18-12-6-8-14-22(18)35-25(23)30-27(34)29-24(31)19-15-21(16-9-3-2-4-10-16)28-20-13-7-5-11-17(19)20/h2-5,7,9-11,13,15H,6,8,12,14H2,1H3,(H2,29,30,31,34) |
| InChIKey | MQNOMVUAJCFAAI-UHFFFAOYSA-N |
| Mol Weight | 501.62 g/mol |
| Molecular Formula | C27H23N3O3S2 |
| Exact Mass | 501.118084 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3623rSmEiXQ |
|---|---|
| Name | Methyl 2-[({[(2-phenyl-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 | 501.118083958 u |
| Formula | C27H23N3O3S2 |
| InChI | InChI=1S/C27H23N3O3S2/c1-33-26(32)23-18-12-6-8-14-22(18)35-25(23)30-27(34)29-24(31)19-15-21(16-9-3-2-4-10-16)28-20-13-7-5-11-17(19)20/h2-5,7,9-11,13,15H,6,8,12,14H2,1H3,(H2,29,30,31,34) |
| InChIKey | MQNOMVUAJCFAAI-UHFFFAOYSA-N |
| Molecular Weight | 501.619 g/mol |
| SMILES | N(C1=C(C=2CCCCC2S1)C(=O)OC)C(NC(C=1C=C(C2=CC=CC=C2)N=C2C1C=CC=C2)=O)=S |