2EN
Summary
| Name: | 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea |
| Formula: | C21 H26 Cl N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 419.968 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea |
| OpenEye OEToolkits | 1.7.6 | 1-[3-[(5-chloranyl-2-prop-2-enoxy-3-prop-2-enyl-phenyl)methylamino]propyl]-3-thiophen-3-yl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCNCc1cc(Cl)cc(c1OC/C=C)C/C=C)Nc2ccsc2 |
| InChI | InChI | 1.03 | InChI=1S/C21H26ClN3O2S/c1-3-6-16-12-18(22)13-17(20(16)27-10-4-2)14-23-8-5-9-24-21(26)25-19-7-11-28-15-19/h3-4,7,11-13,15,23H,1-2,5-6,8-10,14H2,(H2,24,25,26) |
| InChIKey | InChI | 1.03 | URWYJJPMIHXZQA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCC=C)c(CC=C)c1 |
| SMILES | CACTVS | 3.385 | Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCC=C)c(CC=C)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C=CCc1cc(cc(c1OCC=C)CNCCCNC(=O)Nc2ccsc2)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | C=CCc1cc(cc(c1OCC=C)CNCCCNC(=O)Nc2ccsc2)Cl |
