B64
Summary
| Name: | 4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]amino}-4-oxo-2-butenoic acid |
| Synonyms: | (2Z)-4-{[5-(methoxycarbonyl)-2,2'-bithiophen-4-yl]amino}-4-oxobut-2-enoic acid |
| Formula: | C14 H11 N O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 337.371 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2Z)-4-{[5-(methoxycarbonyl)-2,2'-bithiophen-4-yl]amino}-4-oxobut-2-enoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-[(2-methoxycarbonyl-5-thiophen-2-yl-thiophen-3-yl)amino]-4-oxo-but-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)c1sc(cc1NC(=O)/C=C\C(=O)O)c2sccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)c1sc(cc1NC(=O)\C=C/C(O)=O)c2sccc2 |
| SMILES | CACTVS | 3.341 | COC(=O)c1sc(cc1NC(=O)C=CC(O)=O)c2sccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COC(=O)c1c(cc(s1)c2cccs2)NC(=O)C=CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COC(=O)c1c(cc(s1)c2cccs2)NC(=O)C=CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/b5-4- |
| InChIKey | InChI | 1.03 | GJODSFZNKNHKML-PLNGDYQASA-N |
