9VK
Summary
| Name: | (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
| Formula: | C24 H31 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 413.573 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-10-12-24(5,6)13-11-16)21(29-15)17-9-7-8-14-25-17/h7-10,14,20H,11-13H2,1-6H3,(H,26,27)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | YOZFKGIRMQRLJD-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[C@H](OC(C)(C)C)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(s1)c2ccccn2)C3=CCC(CC3)(C)C)[C@@H](C(=O)O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(s1)c2ccccn2)C3=CCC(CC3)(C)C)C(C(=O)O)OC(C)(C)C |
