F8S
Summary
| Name: | 2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid |
| Synonyms: | 7-[1,1-bis(oxidanylidene)thian-4-yl Analog of Amlexanox |
| Formula: | C18 H16 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 388.394 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 2-azanyl-7-[1,1-bis(oxidanylidene)thian-4-yl]-5-oxidanylidene-chromeno[2,3-b]pyridine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4(c(cc3c(Oc1c(cc(cc1)C2CCS(CC2)(=O)=O)C3=O)n4)C(O)=O)N |
| InChI | InChI | 1.03 | InChI=1S/C18H16N2O6S/c19-16-13(18(22)23)8-12-15(21)11-7-10(1-2-14(11)26-17(12)20-16)9-3-5-27(24,25)6-4-9/h1-2,7-9H,3-6H2,(H2,19,20)(H,22,23) |
| InChIKey | InChI | 1.03 | YLXHHSZCWBYDQH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CC[S](=O)(=O)CC4 |
| SMILES | CACTVS | 3.385 | Nc1nc2Oc3ccc(cc3C(=O)c2cc1C(O)=O)C4CC[S](=O)(=O)CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1C3CCS(=O)(=O)CC3)C(=O)c4cc(c(nc4O2)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1C3CCS(=O)(=O)CC3)C(=O)c4cc(c(nc4O2)N)C(=O)O |
