4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid

C185H180F8O54S12 — CID 160928842

IUPAC4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c1F.COc1cc2sc(C(=O)CCC(C)=O)cc2c(F)c1OCCOc1c(OC)cc2sc(C(=O)CCC(=O)O)cc2c1F.COc1cc2sc(C(=O)CCC(C)=O)cc2c(F)c1OCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1F.COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c1F.COc1cc2sc(C(=O)C[C@H](C)C(C)=O)cc2cc1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1F.COc1cc2sc(C(=O)C[C@H](C)C(C)=O)cc2cc1OCCCOc1cc2cc(C(=O)[C@H]3C[C@@H]3C(=O)O)sc2cc1OC
InChIInChI=1S/C32H33FO9S2.C32H32O9S2.C31H30F2O9S2.C31H31FO9S2.C30H28F2O9S2.C29H26F2O9S2/c1-16(18(3)34)9-21(35)28-12-19-11-24(23(39-4)14-26(19)43-28)41-7-6-8-42-31-25(40-5)15-27-20(30(31)33)13-29(44-27)22(36)10-17(2)32(37)38;1-16(17(2)33)8-22(34)29-11-18-9-25(23(38-3)14-27(18)42-29)40-6-5-7-41-26-10-19-12-30(43-28(19)15-24(26)39-4)31(35)20-13-21(20)32(36)37;1-15(16(2)34)10-20(36)26-12-18-24(44-26)14-22(40-4)31(29(18)33)42-9-5-8-41-30-21(39-3)13-23-17(28(30)32)11-25(43-23)19(35)6-7-27(37)38;1-15(17(3)33)8-20(34)28-12-19-26(43-28)14-24(39-5)30(29(19)32)41-7-6-40-23-10-18-11-27(21(35)9-16(2)31(36)37)42-25(18)13-22(23)38-4;1-14(30(36)37)9-19(35)25-11-17-23(43-25)13-21(39-4)29(27(17)32)41-8-7-40-28-20(38-3)12-22-16(26(28)31)10-24(42-22)18(34)6-5-15(2)33;1-14(32)4-5-17(33)23-10-15-21(41-23)12-19(37-2)28(26(15)30)39-8-9-40-29-20(38-3)13-22-16(27(29)31)11-24(42-22)18(34)6-7-25(35)36/h11-17H,6-10H2,1-5H3,(H,37,38);9-12,14-16,20-21H,5-8,13H2,1-4H3,(H,36,37);11-15H,5-10H2,1-4H3,(H,37,38);10-16H,6-9H2,1-5H3,(H,36,37);10-14H,5-9H2,1-4H3,(H,36,37);10-13H,4-9H2,1-3H3,(H,35,36)/t16-,17-;16-,20-,21-;15-;15-,16-;14-;/m00000./s1
InChIKeySSZLHECBPWYCSB-BRULDKIPSA-N
MW3804.21 g/mol
LogP41.00
Rot. Bonds92

About 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid

4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 160928842) has the molecular formula C185H180F8O54S12 and a molecular weight of 3804.21 g/mol. Its IUPAC name is 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID160928842
Molecular FormulaC185H180F8O54S12
Molecular Weight3804.21 g/mol
Exact Mass3800.79
IUPAC Name4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c1F.COc1cc2sc(C(=O)CCC(C)=O)cc2c(F)c1OCCOc1c(OC)cc2sc(C(=O)CCC(=O)O)cc2c1F.COc1cc2sc(C(=O)CCC(C)=O)cc2c(F)c1OCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1F.COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c1F.COc1cc2sc(C(=O)C[C@H](C)C(C)=O)cc2cc1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1F.COc1cc2sc(C(=O)C[C@H](C)C(C)=O)cc2cc1OCCCOc1cc2cc(C(=O)[C@H]3C[C@@H]3C(=O)O)sc2cc1OC
InChIInChI=1S/C32H33FO9S2.C32H32O9S2.C31H30F2O9S2.C31H31FO9S2.C30H28F2O9S2.C29H26F2O9S2/c1-16(18(3)34)9-21(35)28-12-19-11-24(23(39-4)14-26(19)43-28)41-7-6-8-42-31-25(40-5)15-27-20(30(31)33)13-29(44-27)22(36)10-17(2)32(37)38;1-16(17(2)33)8-22(34)29-11-18-9-25(23(38-3)14-27(18)42-29)40-6-5-7-41-26-10-19-12-30(43-28(19)15-24(26)39-4)31(35)20-13-21(20)32(36)37;1-15(16(2)34)10-20(36)26-12-18-24(44-26)14-22(40-4)31(29(18)33)42-9-5-8-41-30-21(39-3)13-23-17(28(30)32)11-25(43-23)19(35)6-7-27(37)38;1-15(17(3)33)8-20(34)28-12-19-26(43-28)14-24(39-5)30(29(19)32)41-7-6-40-23-10-18-11-27(21(35)9-16(2)31(36)37)42-25(18)13-22(23)38-4;1-14(30(36)37)9-19(35)25-11-17-23(43-25)13-21(39-4)29(27(17)32)41-8-7-40-28-20(38-3)12-22-16(26(28)31)10-24(42-22)18(34)6-5-15(2)33;1-14(32)4-5-17(33)23-10-15-21(41-23)12-19(37-2)28(26(15)30)39-8-9-40-29-20(38-3)13-22-16(27(29)31)11-24(42-22)18(34)6-7-25(35)36/h11-17H,6-10H2,1-5H3,(H,37,38);9-12,14-16,20-21H,5-8,13H2,1-4H3,(H,36,37);11-15H,5-10H2,1-4H3,(H,37,38);10-16H,6-9H2,1-5H3,(H,36,37);10-14H,5-9H2,1-4H3,(H,36,37);10-13H,4-9H2,1-3H3,(H,35,36)/t16-,17-;16-,20-,21-;15-;15-,16-;14-;/m00000./s1
InChIKeySSZLHECBPWYCSB-BRULDKIPSA-N
XLogP41.00
TPSA752.58 Ų
H-Bond Donors6
H-Bond Acceptors60
Rotatable Bonds92
Heavy Atoms259
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003804.21
LogP ≤ 541.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,2R)-2-[5-[3-[[2-(3-carboxybutanoyl)-5-methoxy-1-benzothiophen-6-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
CID 139531960
(2S)-4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531786
trans-(1R,2R)-2-[5-[3-[[2-[(3R)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
CID 139531663
(2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 157234297
(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 157166659
4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentyl]-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-methoxy-5-[3-[6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-methoxy-5-[3-[6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]propyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid
CID 158153172
trans-(1S,2S)-2-[5-[3-[[2-[(1R,2R)-2-carboxycyclopropanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid
CID 139547025
(2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-(methylsulfanylamino)-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139573809
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139547029
(2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158569982
(2S)-4-[5-[3-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid
CID 158826501
(2S)-4-[5-[3-[[2-(cyclopropanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139547137

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid (CID 160928842) is 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid is COc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c1F.COc1cc2sc(C(=O)CCC(C)=O)cc2c(F)c1OCCOc1c(OC)cc2sc(C(=O)CCC(=O)O)cc2c1F.COc1cc2sc(C(=O)CCC(C)=O)cc2c(F)c1OCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1F.COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c1F.COc1cc2sc(C(=O)C[C@H](C)C(C)=O)cc2cc1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1F.COc1cc2sc(C(=O)C[C@H](C)C(C)=O)cc2cc1OCCCOc1cc2cc(C(=O)[C@H]3C[C@@H]3C(=O)O)sc2cc1OC.
What is the InChIKey of 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is SSZLHECBPWYCSB-BRULDKIPSA-N. The full InChI is InChI=1S/C32H33FO9S2.C32H32O9S2.C31H30F2O9S2.C31H31FO9S2.C30H28F2O9S2.C29H26F2O9S2/c1-16(18(3)34)9-21(35)28-12-19-11-24(23(39-4)14-26(19)43-28)41-7-6-8-42-31-25(40-5)15-27-20(30(31)33)13-29(44-27)22(36)10-17(2)32(37)38;1-16(17(2)33)8-22(34)29-11-18-9-25(23(38-3)14-27(18)42-29)40-6-5-7-41-26-10-19-12-30(43-28(19)15-24(26)39-4)31(35)20-13-21(20)32(36)37;1-15(16(2)34)10-20(36)26-12-18-24(44-26)14-22(40-4)31(29(18)33)42-9-5-8-41-30-21(39-3)13-23-17(28(30)32)11-25(43-23)19(35)6-7-27(37)38;1-15(17(3)33)8-20(34)28-12-19-26(43-28)14-24(39-5)30(29(19)32)41-7-6-40-23-10-18-11-27(21(35)9-16(2)31(36)37)42-25(18)13-22(23)38-4;1-14(30(36)37)9-19(35)25-11-17-23(43-25)13-21(39-4)29(27(17)32)41-8-7-40-28-20(38-3)12-22-16(26(28)31)10-24(42-22)18(34)6-5-15(2)33;1-14(32)4-5-17(33)23-10-15-21(41-23)12-19(37-2)28(26(15)30)39-8-9-40-29-20(38-3)13-22-16(27(29)31)11-24(42-22)18(34)6-7-25(35)36/h11-17H,6-10H2,1-5H3,(H,37,38);9-12,14-16,20-21H,5-8,13H2,1-4H3,(H,36,37);11-15H,5-10H2,1-4H3,(H,37,38);10-16H,6-9H2,1-5H3,(H,36,37);10-14H,5-9H2,1-4H3,(H,36,37);10-13H,4-9H2,1-3H3,(H,35,36)/t16-,17-;16-,20-,21-;15-;15-,16-;14-;/m00000./s1.
What are the key properties of 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid?
4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 3804.21 g/mol, XLogP of 41.00, 92 rotatable bonds, 6 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[4-fluoro-5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-4-[4-fluoro-6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;trans-(1S,2S)-2-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophene-2-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 160928842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).