HZM
Summary
| Name: | 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid |
| Synonyms: | 2-{(S)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, bound form |
| Formula: | C28 H36 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 524.675 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{(S)-(3-{[4-(dimethylamino)butanoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[(~{S})-[3-[4-(dimethylamino)butanoylamino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(O)c2c1sc(cc1ncc2)C(c3cc(ccc3)NC(CCCN(C)C)=O)OCCN4CCCCC4 |
| InChI | InChI | 1.03 | InChI=1S/C28H36N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6,8-9,11-12,18-19,26H,3-5,7,10,13-17H2,1-2H3,(H,30,33)(H,34,35)/t26-/m0/s1 |
| InChIKey | InChI | 1.03 | GTUZDQNWYGEDTB-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCCC(=O)Nc1cccc(c1)[C@H](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O |
| SMILES | CACTVS | 3.385 | CN(C)CCCC(=O)Nc1cccc(c1)[CH](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(C)CCCC(=O)Nc1cccc(c1)[C@@H](c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN(C)CCCC(=O)Nc1cccc(c1)C(c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4 |
