L8W
Summary
| Name: | [(1,2,3,4,5-eta)-1-{2-[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamido}cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]iron |
| Formula: | C29 H26 Cl Fe N5 O S |
| Formal charge: | null |
| Formula weight: | 583.913 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(1,2,3,4,5-eta)-1-{2-[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamido}cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]iron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1ccc(cc1)C1=NC(CC(=O)NC23[CH]4=[CH]5[CH]6=[CH]2[Fe]45624563[CH]3=[CH]2[CH]4=[CH]5C36)c2nnc(C)n2c2sc(C)c(C)c21 |
| InChI | InChI | 1.06 | InChI=1S/C24H21ClN5OS.C5H5.Fe/c1-13-14(2)32-24-21(13)22(16-8-10-17(25)11-9-16)27-19(23-29-28-15(3)30(23)24)12-20(31)26-18-6-4-5-7-18;1-2-4-5-3-1;/h4-11,19H,12H2,1-3H3,(H,26,31);1-5H;/t19-;;/m0../s1 |
| InChIKey | InChI | 1.06 | DZYPRQPCRKWNBJ-TXEPZDRESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[C@H](CC(=O)NC4([Fe]C5C=CC=C5)C=CC=C4)N=C(c6ccc(Cl)cc6)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[CH](CC(=O)NC4([Fe]C5C=CC=C5)C=CC=C4)N=C(c6ccc(Cl)cc6)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NC45[CH]6=[CH]7[Fe]6489123([CH]7=[CH]85)[CH]4=[CH]9C1[CH]2=[CH]34)c1ccc(cc1)Cl)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NC45[CH]6=[CH]7[Fe]6489123([CH]7=[CH]85)[CH]4=[CH]9C1[CH]2=[CH]34)c1ccc(cc1)Cl)C |
