Q4X
Summary
| Name: | 5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid |
| Formula: | C20 H19 F2 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 451.444 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 5-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-bis(fluoranyl)-5,7-dihydro-4~{H}-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2~{H}-pyran-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C=1CCOCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(no1)C1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C20H19F2N3O5S/c21-20(22)5-3-11-13(7-20)31-18(14(11)17-23-15(25-30-17)9-1-2-9)24-16(26)12-8-29-6-4-10(12)19(27)28/h9H,1-8H2,(H,24,26)(H,27,28) |
| InChIKey | InChI | 1.06 | QAECXAUIHCLYIS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1=C(COCC1)C(=O)Nc2sc3CC(F)(F)CCc3c2c4onc(n4)C5CC5 |
| SMILES | CACTVS | 3.385 | OC(=O)C1=C(COCC1)C(=O)Nc2sc3CC(F)(F)CCc3c2c4onc(n4)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CC(Cc2c1c(c(s2)NC(=O)C3=C(CCOC3)C(=O)O)c4nc(no4)C5CC5)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CC(Cc2c1c(c(s2)NC(=O)C3=C(CCOC3)C(=O)O)c4nc(no4)C5CC5)(F)F |
