C207H245Br3F5LiN14O40S5 — CID 157458895
lithium;benzyl 4-(5-ethoxy-5-oxopentanoyl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;3-[4-(2-bromoethoxy)phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene;1,2-dibromoethane;ethanol;5-ethoxy-5-oxopentanoic acid;ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate;bis(ethyl 5-oxo-5-piperazin-1-ylpentanoate);5-[4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid;4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenol;5-[4-[2-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid;hydroxide (PubChem CID 157458895) has the molecular formula C207H245Br3F5LiN14O40S5 and a molecular weight of 4071.27 g/mol. Its IUPAC name is lithium;benzyl 4-(5-ethoxy-5-oxopentanoyl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;3-[4-(2-bromoethoxy)phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene;1,2-dibromoethane;ethanol;5-ethoxy-5-oxopentanoic acid;ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate;bis(ethyl 5-oxo-5-piperazin-1-ylpentanoate);5-[4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid;4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenol;5-[4-[2-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid;hydroxide.
| Compound Name | lithium;benzyl 4-(5-ethoxy-5-oxopentanoyl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;3-[4-(2-bromoethoxy)phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene;1,2-dibromoethane;ethanol;5-ethoxy-5-oxopentanoic acid;ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate;bis(ethyl 5-oxo-5-piperazin-1-ylpentanoate);5-[4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid;4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenol;5-[4-[2-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid;hydroxide |
|---|---|
| PubChem CID | 157458895 |
| Molecular Formula | C207H245Br3F5LiN14O40S5 |
| Molecular Weight | 4071.27 g/mol |
| Exact Mass | 4065.38 |
| IUPAC Name | lithium;benzyl 4-(5-ethoxy-5-oxopentanoyl)piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;3-[4-(2-bromoethoxy)phenoxy]-2-(4-fluorophenyl)-6-methyl-1-benzothiophene;1,2-dibromoethane;ethanol;5-ethoxy-5-oxopentanoic acid;ethyl 5-[4-[2-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoate;bis(ethyl 5-oxo-5-piperazin-1-ylpentanoate);5-[4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid;4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenol;5-[4-[2-[4-[[2-(4-fluorophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-5-oxopentanoic acid;hydroxide |
| SMILES | BrCCBr.CCO.CCO.CCOC(=O)CCCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1.CCOC(=O)CCCC(=O)N1CCN(CCOc2ccc(Oc3c(-c4ccc(F)cc4)sc4cc(C)ccc34)cc2)CC1.CCOC(=O)CCCC(=O)N1CCNCC1.CCOC(=O)CCCC(=O)N1CCNCC1.CCOC(=O)CCCC(=O)O.Cc1ccc2c(Oc3ccc(O)cc3)c(-c3ccc(F)cc3)sc2c1.Cc1ccc2c(Oc3ccc(OCCBr)cc3)c(-c3ccc(F)cc3)sc2c1.Cc1ccc2c(Oc3ccc(OCCN4CCN(C(=O)CCCC(=O)O)CC4)cc3)c(-c3ccc(F)cc3)sc2c1.O=C(O)CCCC(=O)N1CCN(CCOc2ccc(Oc3c(-c4ccc(F)cc4)sc4cc(O)ccc34)cc2)CC1.O=C(OCc1ccccc1)N1CCNCC1.[Li+].[OH-] |
| InChI | InChI=1S/C34H37FN2O5S.C32H33FN2O5S.C31H31FN2O6S.C23H18BrFO2S.C21H15FO2S.C19H26N2O5.C12H16N2O2.2C11H20N2O3.C7H12O4.C2H4Br2.2C2H6O.Li.H2O/c1-3-40-32(39)6-4-5-31(38)37-19-17-36(18-20-37)21-22-41-27-12-14-28(15-13-27)42-33-29-16-7-24(2)23-30(29)43-34(33)25-8-10-26(35)11-9-25;1-22-5-14-27-28(21-22)41-32(23-6-8-24(33)9-7-23)31(27)40-26-12-10-25(11-13-26)39-20-19-34-15-17-35(18-16-34)29(36)3-2-4-30(37)38;32-22-6-4-21(5-7-22)31-30(26-13-8-23(35)20-27(26)41-31)40-25-11-9-24(10-12-25)39-19-18-33-14-16-34(17-15-33)28(36)2-1-3-29(37)38;1-15-2-11-20-21(14-15)28-23(16-3-5-17(25)6-4-16)22(20)27-19-9-7-18(8-10-19)26-13-12-24;1-13-2-11-18-19(12-13)25-21(14-3-5-15(22)6-4-14)20(18)24-17-9-7-16(23)8-10-17;1-2-25-18(23)10-6-9-17(22)20-11-13-21(14-12-20)19(24)26-15-16-7-4-3-5-8-16;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;2*1-2-16-11(15)5-3-4-10(14)13-8-6-12-7-9-13;1-2-11-7(10)5-3-4-6(8)9;3-1-2-4;2*1-2-3;;/h7-16,23H,3-6,17-22H2,1-2H3;5-14,21H,2-4,15-20H2,1H3,(H,37,38);4-13,20,35H,1-3,14-19H2,(H,37,38);2-11,14H,12-13H2,1H3;2-12,23H,1H3;3-5,7-8H,2,6,9-15H2,1H3;1-5,13H,6-10H2;2*12H,2-9H2,1H3;2-5H2,1H3,(H,8,9);1-2H2;2*3H,2H2,1H3;;1H2/q;;;;;;;;;;;;;+1;/p-1 |
| InChIKey | BTRNUXFEPHDGLM-UHFFFAOYSA-M |
| XLogP | 36.87 |
| TPSA | 664.14 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 68 |
| Heavy Atoms | 275 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4071.27 |
| LogP ≤ 5 | 36.87 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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