QAD
Summary
| Name: | 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid |
| Formula: | C14 H14 O5 S |
| Formal charge: | 0 |
| Formula weight: | 294.323 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CCC(=O)c2sc1cc(OC)c(cc1c2)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C14H14O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,16,17) |
| InChIKey | InChI | 1.03 | APCLRHPWFCQIMG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2sc(cc2cc1OC)C(=O)CCC(O)=O |
| SMILES | CACTVS | 3.385 | COc1cc2sc(cc2cc1OC)C(=O)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc2cc(sc2cc1OC)C(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc2cc(sc2cc1OC)C(=O)CCC(=O)O |
