2EF
Summary
| Name: | 1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea |
| Formula: | C17 H21 Cl I N3 O2 S |
| Formal charge: | 0 |
| Formula weight: | 493.79 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea |
| OpenEye OEToolkits | 1.7.6 | 1-[3-[(5-chloranyl-2-ethoxy-3-iodanyl-phenyl)methylamino]propyl]-3-thiophen-3-yl-urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCNCc1cc(Cl)cc(I)c1OCC)Nc2ccsc2 |
| InChI | InChI | 1.03 | InChI=1S/C17H21ClIN3O2S/c1-2-24-16-12(8-13(18)9-15(16)19)10-20-5-3-6-21-17(23)22-14-4-7-25-11-14/h4,7-9,11,20H,2-3,5-6,10H2,1H3,(H2,21,22,23) |
| InChIKey | InChI | 1.03 | FFSZNPGAUXCRFJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2 |
| SMILES | CACTVS | 3.385 | CCOc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOc1c(cc(cc1I)Cl)CNCCCNC(=O)Nc2ccsc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOc1c(cc(cc1I)Cl)CNCCCNC(=O)Nc2ccsc2 |
