| SpectraBase Spectrum ID |
5HEF9KbOw9m |
| Name |
Dimethyl-4-[N-benzyl-N-[2-(isopropylamino)ethyl]amino]-5-(methylthio)-7H-7,7-dimethylbenzo[B]thiopyran-2,3-dicarboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
528.211649991 u |
| Formula |
C28H36N2O4S2 |
| InChI |
InChI=1S/C28H36N2O4S2/c1-18(2)29-13-14-30(17-19-11-9-8-10-12-19)24-22-20(35-7)15-28(3,4)16-21(22)36-25(27(32)34-6)23(24)26(31)33-5/h8-12,15-16,18,29H,13-14,17H2,1-7H3 |
| InChIKey |
ISMNEYWCYNBIOD-UHFFFAOYSA-N |
| Molecular Weight |
528.726 g/mol |
| SMILES |
C=1(C(=C2C(=CC(C=C2SC1C(=O)OC)(C)C)SC)N(CC1=CC=CC=C1)CCNC(C)C)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.879133 |
![Dimethyl-4-[N-benzyl-N-[2-(isopropylamino)ethyl]amino]-5-(methylthio)-7H-7,7-dimethylbenzo[b]thiopyran-2,3-dicarboxylate](/api/spectrum/5HEF9KbOw9m/structure.png?h=300&w=458 "Dimethyl-4-[N-benzyl-N-[2-(isopropylamino)ethyl]amino]-5-(methylthio)-7H-7,7-dimethylbenzo[b]thiopyran-2,3-dicarboxylate")
