WII
Summary
| Name: | 2-{[(3P)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid |
| Formula: | C21 H25 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 415.506 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(3P)-3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[[3-(5-~{tert}-butyl-1,2,4-oxadiazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C=1CCCC=1C(=O)Nc1sc2CCCCc2c1c1nc(on1)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C21H25N3O4S/c1-21(2,3)20-22-16(24-28-20)15-13-7-4-5-10-14(13)29-18(15)23-17(25)11-8-6-9-12(11)19(26)27/h4-10H2,1-3H3,(H,23,25)(H,26,27) |
| InChIKey | InChI | 1.06 | ZXVOGITXGGTCJD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1onc(n1)c2c3CCCCc3sc2NC(=O)C4=C(CCC4)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)c1onc(n1)c2c3CCCCc3sc2NC(=O)C4=C(CCC4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1nc(no1)c2c3c(sc2NC(=O)C4=C(CCC4)C(=O)O)CCCC3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1nc(no1)c2c3c(sc2NC(=O)C4=C(CCC4)C(=O)O)CCCC3 |
