H6S
Summary
| Name: | 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid |
| Formula: | C22 H23 Cl N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 430.948 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[(~{R})-(2-chlorophenyl)-[2-[(2~{S})-1-methylpyrrolidin-2-yl]ethoxy]methyl]thieno[3,2-b]pyridine-7-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccccc1C(OCCC2CCCN2C)c3sc4c(c3)nccc4C(=O)O)Cl |
| InChI | InChI | 1.03 | InChI=1S/C22H23ClN2O3S/c1-25-11-4-5-14(25)9-12-28-20(15-6-2-3-7-17(15)23)19-13-18-21(29-19)16(22(26)27)8-10-24-18/h2-3,6-8,10,13-14,20H,4-5,9,11-12H2,1H3,(H,26,27)/t14-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | CKHGFLIUOABPPV-VBKZILBWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC[C@H]1CCO[C@@H](c2sc3c(c2)nccc3C(O)=O)c4ccccc4Cl |
| SMILES | CACTVS | 3.385 | CN1CCC[CH]1CCO[CH](c2sc3c(c2)nccc3C(O)=O)c4ccccc4Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1CCC[C@H]1CCO[C@H](c2ccccc2Cl)c3cc4c(s3)c(ccn4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCCC1CCOC(c2ccccc2Cl)c3cc4c(s3)c(ccn4)C(=O)O |
