2EE
Summary
| Name: | 1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea |
| Formula: | C25 H28 Cl N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 470.027 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea |
| OpenEye OEToolkits | 1.7.6 | 1-[3-[(5-chloranyl-2-phenylmethoxy-3-prop-2-enyl-phenyl)methylamino]propyl]-3-thiophen-3-yl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCNCc2cc(Cl)cc(c2OCc1ccccc1)C/C=C)Nc3ccsc3 |
| InChI | InChI | 1.03 | InChI=1S/C25H28ClN3O2S/c1-2-7-20-14-22(26)15-21(24(20)31-17-19-8-4-3-5-9-19)16-27-11-6-12-28-25(30)29-23-10-13-32-18-23/h2-5,8-10,13-15,18,27H,1,6-7,11-12,16-17H2,(H2,28,29,30) |
| InChIKey | InChI | 1.03 | PTVMLFAESGWFGV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCc3ccccc3)c(CC=C)c1 |
| SMILES | CACTVS | 3.385 | Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCc3ccccc3)c(CC=C)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C=CCc1cc(cc(c1OCc2ccccc2)CNCCCNC(=O)Nc3ccsc3)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | C=CCc1cc(cc(c1OCc2ccccc2)CNCCCNC(=O)Nc3ccsc3)Cl |
