[6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane

C209H253BF3N5O50S5Si4 — CID 158600340

IUPAC[6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1.CC(C)(C)[Si](C)(C)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1.CCOCC.COC(=O)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3sc4cc(O[Si](C)(C)C(C)(C)C)ccc4c3C(=O)c3ccc(OCCN4CCCCC4)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2ccc3c(C(=O)c4ccc(OCCN5CCCCC5)cc4)c(-c4ccc(O[Si](C)(C)C(C)(C)C)cc4)sc3c2)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.FB(F)F.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/2C47H57NO13SSi.2C34H41NO4SSi.C28H27NO4S.C15H20O11.C4H10O.BF3/c1-28(49)56-40-41(57-29(2)50)43(58-30(3)51)46(60-42(40)45(53)54-7)59-35-21-22-36-37(27-35)62-44(32-15-19-34(20-16-32)61-63(8,9)47(4,5)6)38(36)39(52)31-13-17-33(18-14-31)55-26-25-48-23-11-10-12-24-48;1-28(49)56-40-41(57-29(2)50)43(58-30(3)51)46(60-42(40)45(53)54-7)59-34-19-15-32(16-20-34)44-38(36-22-21-35(27-37(36)62-44)61-63(8,9)47(4,5)6)39(52)31-13-17-33(18-14-31)55-26-25-48-23-11-10-12-24-48;1-34(2,3)41(4,5)39-28-16-11-25(12-17-28)33-31(29-18-13-26(36)23-30(29)40-33)32(37)24-9-14-27(15-10-24)38-22-21-35-19-7-6-8-20-35;1-34(2,3)41(4,5)39-28-17-18-29-30(23-28)40-33(25-9-13-26(36)14-10-25)31(29)32(37)24-11-15-27(16-12-24)38-22-21-35-19-7-6-8-20-35;30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;1-6(16)22-10-11(23-7(2)17)13(24-8(3)18)15(25-9(4)19)26-12(10)14(20)21-5;1-3-5-4-2;2-1(3)4/h2*13-22,27,40-43,46H,10-12,23-26H2,1-9H3;2*9-18,23,36H,6-8,19-22H2,1-5H3;4-13,18,30-31H,1-3,14-17H2;10-13,15H,1-5H3;3-4H2,1-2H3;/t40-,41?,42-,43+,46+;40-,41-,42-,43+,46+;;;;10-,11-,12-,13+,15?;;/m00...0../s1
InChIKeyHVOBKOAZZQCNRY-OQDRRUFVSA-N
MW3975.79 g/mol
LogP40.99
Rot. Bonds62

About [6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane

[6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane (PubChem CID 158600340) has the molecular formula C209H253BF3N5O50S5Si4 and a molecular weight of 3975.79 g/mol. Its IUPAC name is [6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane.

Molecular Properties

Compound Name[6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane
PubChem CID158600340
Molecular FormulaC209H253BF3N5O50S5Si4
Molecular Weight3975.79 g/mol
Exact Mass3972.51
IUPAC Name[6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1.CC(C)(C)[Si](C)(C)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1.CCOCC.COC(=O)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3sc4cc(O[Si](C)(C)C(C)(C)C)ccc4c3C(=O)c3ccc(OCCN4CCCCC4)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2ccc3c(C(=O)c4ccc(OCCN5CCCCC5)cc4)c(-c4ccc(O[Si](C)(C)C(C)(C)C)cc4)sc3c2)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.FB(F)F.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/2C47H57NO13SSi.2C34H41NO4SSi.C28H27NO4S.C15H20O11.C4H10O.BF3/c1-28(49)56-40-41(57-29(2)50)43(58-30(3)51)46(60-42(40)45(53)54-7)59-35-21-22-36-37(27-35)62-44(32-15-19-34(20-16-32)61-63(8,9)47(4,5)6)38(36)39(52)31-13-17-33(18-14-31)55-26-25-48-23-11-10-12-24-48;1-28(49)56-40-41(57-29(2)50)43(58-30(3)51)46(60-42(40)45(53)54-7)59-34-19-15-32(16-20-34)44-38(36-22-21-35(27-37(36)62-44)61-63(8,9)47(4,5)6)39(52)31-13-17-33(18-14-31)55-26-25-48-23-11-10-12-24-48;1-34(2,3)41(4,5)39-28-16-11-25(12-17-28)33-31(29-18-13-26(36)23-30(29)40-33)32(37)24-9-14-27(15-10-24)38-22-21-35-19-7-6-8-20-35;1-34(2,3)41(4,5)39-28-17-18-29-30(23-28)40-33(25-9-13-26(36)14-10-25)31(29)32(37)24-11-15-27(16-12-24)38-22-21-35-19-7-6-8-20-35;30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;1-6(16)22-10-11(23-7(2)17)13(24-8(3)18)15(25-9(4)19)26-12(10)14(20)21-5;1-3-5-4-2;2-1(3)4/h2*13-22,27,40-43,46H,10-12,23-26H2,1-9H3;2*9-18,23,36H,6-8,19-22H2,1-5H3;4-13,18,30-31H,1-3,14-17H2;10-13,15H,1-5H3;3-4H2,1-2H3;/t40-,41?,42-,43+,46+;40-,41-,42-,43+,46+;;;;10-,11-,12-,13+,15?;;/m00...0../s1
InChIKeyHVOBKOAZZQCNRY-OQDRRUFVSA-N
XLogP40.99
TPSA662.82 Ų
H-Bond Donors4
H-Bond Acceptors60
Rotatable Bonds62
Heavy Atoms277
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003975.79
LogP ≤ 540.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1060

Analyze [6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane with MolForge

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Related Compounds

[6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylic acid
CID 159443035
dichloromethane;ethoxyethane;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;trifluoroborane
CID 158881398
ethoxyethane;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;[(2S,3S,4R,5S)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate;trifluoroborane
CID 157160343
methyl (3R,6S)-3,4,5-triacetyloxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate
CID 169437505
[6-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10794840
[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propan-1-amine
CID 123578098
(3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid
CID 46782843
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-ethynyl-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10531555
[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] N-propylcarbamate
CID 58416625
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017

Frequently Asked Questions

What is the IUPAC name of [6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane?
The IUPAC name of [6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane (CID 158600340) is [6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane.
What is the SMILES notation for [6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane?
The canonical SMILES for [6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane is CC(C)(C)[Si](C)(C)Oc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1.CC(C)(C)[Si](C)(C)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1.CCOCC.COC(=O)[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3sc4cc(O[Si](C)(C)C(C)(C)C)ccc4c3C(=O)c3ccc(OCCN4CCCCC4)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.COC(=O)[C@H]1O[C@@H](Oc2ccc3c(C(=O)c4ccc(OCCN5CCCCC5)cc4)c(-c4ccc(O[Si](C)(C)C(C)(C)C)cc4)sc3c2)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.FB(F)F.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of [6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane?
The InChIKey is HVOBKOAZZQCNRY-OQDRRUFVSA-N. The full InChI is InChI=1S/2C47H57NO13SSi.2C34H41NO4SSi.C28H27NO4S.C15H20O11.C4H10O.BF3/c1-28(49)56-40-41(57-29(2)50)43(58-30(3)51)46(60-42(40)45(53)54-7)59-35-21-22-36-37(27-35)62-44(32-15-19-34(20-16-32)61-63(8,9)47(4,5)6)38(36)39(52)31-13-17-33(18-14-31)55-26-25-48-23-11-10-12-24-48;1-28(49)56-40-41(57-29(2)50)43(58-30(3)51)46(60-42(40)45(53)54-7)59-34-19-15-32(16-20-34)44-38(36-22-21-35(27-37(36)62-44)61-63(8,9)47(4,5)6)39(52)31-13-17-33(18-14-31)55-26-25-48-23-11-10-12-24-48;1-34(2,3)41(4,5)39-28-16-11-25(12-17-28)33-31(29-18-13-26(36)23-30(29)40-33)32(37)24-9-14-27(15-10-24)38-22-21-35-19-7-6-8-20-35;1-34(2,3)41(4,5)39-28-17-18-29-30(23-28)40-33(25-9-13-26(36)14-10-25)31(29)32(37)24-11-15-27(16-12-24)38-22-21-35-19-7-6-8-20-35;30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;1-6(16)22-10-11(23-7(2)17)13(24-8(3)18)15(25-9(4)19)26-12(10)14(20)21-5;1-3-5-4-2;2-1(3)4/h2*13-22,27,40-43,46H,10-12,23-26H2,1-9H3;2*9-18,23,36H,6-8,19-22H2,1-5H3;4-13,18,30-31H,1-3,14-17H2;10-13,15H,1-5H3;3-4H2,1-2H3;/t40-,41?,42-,43+,46+;40-,41-,42-,43+,46+;;;;10-,11-,12-,13+,15?;;/m00...0../s1.
What are the key properties of [6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane?
[6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane has a molecular weight of 3975.79 g/mol, XLogP of 40.99, 62 rotatable bonds, 4 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;ethoxyethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methyl (2S,3S,4S,5R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[6-[tert-butyl(dimethyl)silyl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylate;trifluoroborane is sourced from PubChem (CID 158600340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).