| SpectraBase Spectrum ID |
Fsdnen50ULf |
| Name |
1-[(2R,3R)-5-Amino-4-cyano-3-(4-methoxy-phenyl)-2,3-dihydro-thiophene-2-carbonyl]-3-(2-dichloro-phenyl)-urea |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
428.070989294 u |
| Formula |
C20H17ClN4O3S |
| InChI |
InChI=1S/C20H17ClN4O3S/c1-28-12-8-6-11(7-9-12)16-13(10-22)18(23)29-17(16)19(26)25-20(27)24-15-5-3-2-4-14(15)21/h2-9,16-17H,23H2,1H3,(H2,24,25,26,27)/t16-,17-/m1/s1 |
| InChIKey |
DNAMFOVPWBZTOP-IAGOWNOFSA-N |
| Molecular Weight |
428.894 g/mol |
| SMILES |
C1(=C(S[C@]([C@@]1(C1=CC=C(C=C1)OC)[H])(C(NC(NC1=C(Cl)C=CC=C1)=O)=O)[H])N)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.94574 |
![1-[(2R,3R)-5-Amino-4-cyano-3-(4-methoxy-phenyl)-2,3-dihydro-thiophene-2-carbonyl]-3-(2-dichloro-phenyl)-urea](/api/spectrum/Fsdnen50ULf/structure.png?h=300&w=458 "1-[(2R,3R)-5-Amino-4-cyano-3-(4-methoxy-phenyl)-2,3-dihydro-thiophene-2-carbonyl]-3-(2-dichloro-phenyl)-urea")
