7UY
Summary
| Name: | 6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid |
| Formula: | C27 H31 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 465.604 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[2-({(propan-2-yl)[4-(thiophen-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid |
| OpenEye OEToolkits | 2.0.6 | 6-[2-[[propan-2-yl-(4-thiophen-3-ylphenyl)carbonyl-amino]methyl]phenoxy]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cccc(c1CN(C(C)C)C(c2ccc(cc2)c3ccsc3)=O)OCCCCCC(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C27H31NO4S/c1-20(2)28(27(31)22-13-11-21(12-14-22)24-15-17-33-19-24)18-23-8-5-6-9-25(23)32-16-7-3-4-10-26(29)30/h5-6,8-9,11-15,17,19-20H,3-4,7,10,16,18H2,1-2H3,(H,29,30) |
| InChIKey | InChI | 1.03 | LOGOGDCJQQSNJV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cscc3 |
| SMILES | CACTVS | 3.385 | CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cscc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccsc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccsc3 |
