RN5
Summary
| Name: | 4-{(2S, 4R)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid |
| Synonyms: | 4-[(2~{S},4~{R})-4-(1-benzothiophen-6-ylamino)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-6-yl]benzoic acid |
| Formula: | C27 H24 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 456.556 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(2~{S},4~{R})-4-(1-benzothiophen-6-ylamino)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-6-yl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H24N2O3S/c1-16-13-24(28-22-9-7-19-11-12-33-26(19)15-22)23-14-21(8-10-25(23)29(16)17(2)30)18-3-5-20(6-4-18)27(31)32/h3-12,14-16,24,28H,13H2,1-2H3,(H,31,32)/t16-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | PSXHCEJOKMTHEO-UPCLLVRISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@H](Nc2ccc3ccsc3c2)c4cc(ccc4N1C(C)=O)c5ccc(cc5)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](Nc2ccc3ccsc3c2)c4cc(ccc4N1C(C)=O)c5ccc(cc5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc5ccsc5c4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc5ccsc5c4 |
