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

C207H245Br3F5LiN14O40S5 — CID 157458895

IUPAClithium;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
SMILESBrCCBr.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-]
InChIInChI=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
InChIKeyBTRNUXFEPHDGLM-UHFFFAOYSA-M
MW4071.27 g/mol
LogP36.87
Rot. Bonds68

About 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

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.

Molecular Properties

Compound Namelithium;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 CID157458895
Molecular FormulaC207H245Br3F5LiN14O40S5
Molecular Weight4071.27 g/mol
Exact Mass4065.38
IUPAC Namelithium;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
SMILESBrCCBr.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-]
InChIInChI=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
InChIKeyBTRNUXFEPHDGLM-UHFFFAOYSA-M
XLogP36.87
TPSA664.14 Ų
H-Bond Donors10
H-Bond Acceptors48
Rotatable Bonds68
Heavy Atoms275
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004071.27
LogP ≤ 536.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 157458895) 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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-].
What is the InChIKey of 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?
The InChIKey is BTRNUXFEPHDGLM-UHFFFAOYSA-M. The full InChI is 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.
What are the key properties of 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?
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 has a molecular weight of 4071.27 g/mol, XLogP of 36.87, 68 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157458895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).