PMW
Summary
| Name: | methyl (2R)-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate |
| Formula: | C22 H23 Cl N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 442.962 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (2~{R})-2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H23ClN4O2S/c1-6-16(22(28)29-5)19-20-26-25-13(4)27(20)21-17(11(2)12(3)30-21)18(24-19)14-7-9-15(23)10-8-14/h7-10,16,19H,6H2,1-5H3/t16-,19+/m1/s1 |
| InChIKey | InChI | 1.06 | WLKVOOMXHSBIOW-APWZRJJASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)OC |
| SMILES | CACTVS | 3.385 | CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H]([C@H]1c2nnc(n2-c3c(c(c(s3)C)C)C(=N1)c4ccc(cc4)Cl)C)C(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C1c2nnc(n2-c3c(c(c(s3)C)C)C(=N1)c4ccc(cc4)Cl)C)C(=O)OC |
