QJQ
Summary
| Name: | 2-{[(3M)-6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid |
| Formula: | C20 H20 F2 N2 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 438.511 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(3M)-6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[[6,6-bis(fluoranyl)-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4~{H}-1-benzothiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C=1CCCCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(C)cs1 |
| InChI | InChI | 1.06 | InChI=1S/C20H20F2N2O3S2/c1-10-9-28-17(23-10)15-13-6-7-20(21,22)8-14(13)29-18(15)24-16(25)11-4-2-3-5-12(11)19(26)27/h9H,2-8H2,1H3,(H,24,25)(H,26,27) |
| InChIKey | InChI | 1.06 | NPVHKMDUSWYEPY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1csc(n1)c2c(NC(=O)C3=C(CCCC3)C(O)=O)sc4CC(F)(F)CCc24 |
| SMILES | CACTVS | 3.385 | Cc1csc(n1)c2c(NC(=O)C3=C(CCCC3)C(O)=O)sc4CC(F)(F)CCc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1csc(n1)c2c3c(sc2NC(=O)C4=C(CCCC4)C(=O)O)CC(CC3)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1csc(n1)c2c3c(sc2NC(=O)C4=C(CCCC4)C(=O)O)CC(CC3)(F)F |
