2CU
Summary
| Name: | 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide |
| Synonyms: | LY2119620 positive allosteric modulator of M2/M4 receptor |
| Formula: | C19 H24 Cl N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 437.944 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 3-azanyl-5-chloranyl-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethoxy]thieno[2,3-b]pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc2c(c3c(nc2OCC(=O)N1CCN(C)CC1)sc(c3N)C(=O)NC4CC4)C |
| InChI | InChI | 1.03 | InChI=1S/C19H24ClN5O3S/c1-10-13-15(21)16(17(27)22-11-3-4-11)29-19(13)23-18(14(10)20)28-9-12(26)25-7-5-24(2)6-8-25/h11H,3-9,21H2,1-2H3,(H,22,27) |
| InChIKey | InChI | 1.03 | TYTGOXSAAQWLPJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)C(=O)COc2nc3sc(C(=O)NC4CC4)c(N)c3c(C)c2Cl |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)C(=O)COc2nc3sc(C(=O)NC4CC4)c(N)c3c(C)c2Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c2c(c(sc2nc(c1Cl)OCC(=O)N3CCN(CC3)C)C(=O)NC4CC4)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c2c(c(sc2nc(c1Cl)OCC(=O)N3CCN(CC3)C)C(=O)NC4CC4)N |
