WJH
Summary
| Name: | 4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid |
| Formula: | C20 H21 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 415.463 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2~{H}-pyran-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C=1COCCC=1C(=O)Nc1sc2CCCCc2c1c1nc(no1)C1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C20H21N3O5S/c24-17(11-7-8-27-9-13(11)20(25)26)22-19-15(12-3-1-2-4-14(12)29-19)18-21-16(23-28-18)10-5-6-10/h10H,1-9H2,(H,22,24)(H,25,26) |
| InChIKey | InChI | 1.06 | SDROMBPMGRXOSJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5 |
| SMILES | CACTVS | 3.385 | OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CCCCc3c2c4onc(n4)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CCc2c(c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c4nc(no4)C5CC5)C1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CCc2c(c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c4nc(no4)C5CC5)C1 |
