HB9
Summary
| Name: | ~{N}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-carboxamide |
| Formula: | C29 H23 F2 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 547.572 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H23F2N3O4S/c30-22-14-23(31)25(34-29(38)26-2-1-11-39-26)15-24(22)33-19-7-8-20-17(12-19)5-3-16-4-6-18(13-21(16)27(20)36)28(37)32-9-10-35/h1-2,4,6-8,11-15,33,35H,3,5,9-10H2,(H,32,37)(H,34,38) |
| InChIKey | InChI | 1.03 | ZBPQDEQSQUZYHD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCNC(=O)c1ccc2CCc3cc(Nc4cc(NC(=O)c5sccc5)c(F)cc4F)ccc3C(=O)c2c1 |
| SMILES | CACTVS | 3.385 | OCCNC(=O)c1ccc2CCc3cc(Nc4cc(NC(=O)c5sccc5)c(F)cc4F)ccc3C(=O)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(sc1)C(=O)Nc2cc(c(cc2F)F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)C(=O)NCCO |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(sc1)C(=O)Nc2cc(c(cc2F)F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)C(=O)NCCO |
