A1A5X
Summary
| Name: | 4-fluoro-3-({[1-(propan-2-yl)-1H-tetrazol-5-yl]sulfanyl}methyl)-1-benzothiophene-2-carboxylic acid |
| Formula: | C14 H13 F N4 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 352.407 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-fluoro-3-({[1-(propan-2-yl)-1H-tetrazol-5-yl]sulfanyl}methyl)-1-benzothiophene-2-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 4-fluoranyl-3-[(1-propan-2-yl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)n1nnnc1SCc1c2c(F)cccc2sc1C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C14H13FN4O2S2/c1-7(2)19-14(16-17-18-19)22-6-8-11-9(15)4-3-5-10(11)23-12(8)13(20)21/h3-5,7H,6H2,1-2H3,(H,20,21) |
| InChIKey | InChI | 1.06 | SCFBWFQAEKZLRA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1nnnc1SCc2c(sc3cccc(F)c23)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)n1nnnc1SCc2c(sc3cccc(F)c23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)n1c(nnn1)SCc2c3c(cccc3sc2C(=O)O)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)n1c(nnn1)SCc2c3c(cccc3sc2C(=O)O)F |
