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

C181H182F3NO45S12 — CID 158153172

IUPAC4-[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
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCOc1c(OC)cc2sc(C(=O)CCC(C)=O)cc2c1F.COc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c1F.COc1cc2sc(C(=O)CCC(=O)O)cc2cc1OCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c1F.COc1cc2sc(C(=O)CCC(C)=O)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC.COc1cc2sc(C(=O)CCC(C)=O)cc2cc1CCCc1nc2cc(C(=O)CCC(=O)O)sc2cc1OC.COc1cc2sc(CC[C@H](C)C(C)=O)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIInChI=1S/C31H31FO8S2.C31H34O6S2.C30H29FO9S2.C30H29FO8S2.C30H30O7S2.C29H29NO7S2/c1-16(17(2)33)10-22(35)28-13-20-26(42-28)15-24(39-4)31(30(20)32)40-9-5-6-18-11-19-12-27(21(34)7-8-29(36)37)41-25(19)14-23(18)38-3;1-18(19(2)32)8-9-24-14-22-12-20(26(36-3)16-28(22)38-24)6-5-7-21-13-23-15-30(25(33)10-11-31(34)35)39-29(23)17-27(21)37-4;1-15(16(2)32)9-20(34)27-12-18-25(42-27)14-23(38-4)30(29(18)31)40-8-7-39-22-10-17-11-26(19(33)5-6-28(35)36)41-24(17)13-21(22)37-3;1-16(32)6-7-20(33)27-13-19-25(41-27)15-23(38-3)30(29(19)31)39-10-4-5-17-11-18-12-26(21(34)8-9-28(35)36)40-24(18)14-22(17)37-2;1-17(31)7-8-22(32)28-13-20-11-18(24(36-2)15-26(20)38-28)5-4-6-19-12-21-14-29(23(33)9-10-30(34)35)39-27(21)16-25(19)37-3;1-16(31)7-8-21(32)27-12-18-11-17(23(36-2)14-25(18)38-27)5-4-6-19-24(37-3)15-26-20(30-19)13-28(39-26)22(33)9-10-29(34)35/h11-16H,5-10H2,1-4H3,(H,36,37);12-18H,5-11H2,1-4H3,(H,34,35);10-15H,5-9H2,1-4H3,(H,35,36);11-15H,4-10H2,1-3H3,(H,35,36);11-16H,4-10H2,1-3H3,(H,34,35);11-15H,4-10H2,1-3H3,(H,34,35)/t16-;18-;15-;;;/m000.../s1
InChIKeyFVJCQKNXWCNOSJ-KGJCWPCOSA-N
MW3533.21 g/mol
LogP41.31
Rot. Bonds87

About 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

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 (PubChem CID 158153172) has the molecular formula C181H182F3NO45S12 and a molecular weight of 3533.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID158153172
Molecular FormulaC181H182F3NO45S12
Molecular Weight3533.21 g/mol
Exact Mass3529.86
IUPAC Name4-[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
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCOc1c(OC)cc2sc(C(=O)CCC(C)=O)cc2c1F.COc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c1F.COc1cc2sc(C(=O)CCC(=O)O)cc2cc1OCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c1F.COc1cc2sc(C(=O)CCC(C)=O)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC.COc1cc2sc(C(=O)CCC(C)=O)cc2cc1CCCc1nc2cc(C(=O)CCC(=O)O)sc2cc1OC.COc1cc2sc(CC[C@H](C)C(C)=O)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIInChI=1S/C31H31FO8S2.C31H34O6S2.C30H29FO9S2.C30H29FO8S2.C30H30O7S2.C29H29NO7S2/c1-16(17(2)33)10-22(35)28-13-20-26(42-28)15-24(39-4)31(30(20)32)40-9-5-6-18-11-19-12-27(21(34)7-8-29(36)37)41-25(19)14-23(18)38-3;1-18(19(2)32)8-9-24-14-22-12-20(26(36-3)16-28(22)38-24)6-5-7-21-13-23-15-30(25(33)10-11-31(34)35)39-29(23)17-27(21)37-4;1-15(16(2)32)9-20(34)27-12-18-25(42-27)14-23(38-4)30(29(18)31)40-8-7-39-22-10-17-11-26(19(33)5-6-28(35)36)41-24(17)13-21(22)37-3;1-16(32)6-7-20(33)27-13-19-25(41-27)15-23(38-3)30(29(19)31)39-10-4-5-17-11-18-12-26(21(34)8-9-28(35)36)40-24(18)14-22(17)37-2;1-17(31)7-8-22(32)28-13-20-11-18(24(36-2)15-26(20)38-28)5-4-6-19-12-21-14-29(23(33)9-10-30(34)35)39-27(21)16-25(19)37-3;1-16(31)7-8-21(32)27-12-18-11-17(23(36-2)14-25(18)38-27)5-4-6-19-24(37-3)15-26-20(30-19)13-28(39-26)22(33)9-10-29(34)35/h11-16H,5-10H2,1-4H3,(H,36,37);12-18H,5-11H2,1-4H3,(H,34,35);10-15H,5-9H2,1-4H3,(H,35,36);11-15H,4-10H2,1-3H3,(H,35,36);11-16H,4-10H2,1-3H3,(H,34,35);11-15H,4-10H2,1-3H3,(H,34,35)/t16-;18-;15-;;;/m000.../s1
InChIKeyFVJCQKNXWCNOSJ-KGJCWPCOSA-N
XLogP41.31
TPSA674.56 Ų
H-Bond Donors6
H-Bond Acceptors52
Rotatable Bonds87
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003533.21
LogP ≤ 541.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139547032
(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
4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531790
(2S)-4-[5-[2-[[4-fluoro-6-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxythieno[3,2-b]pyridin-2-yl]-2-methyl-4-oxobutanoic acid
CID 158826500
(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
4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139573994
(2S)-4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531939
(2S)-4-[6-methoxy-5-[4-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]butyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[6-methoxy-5-[3-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;(2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]propyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid;4-[6-methoxy-4-[3-[5-methoxy-2-(4-oxopentanoyl)-1-benzothiophen-6-yl]propyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-methoxy-5-[4-[6-methoxy-2-(4-oxopentanoyl)thieno[3,2-b]pyridin-5-yl]butyl]-1-benzothiophen-2-yl]-4-oxobutanoic acid;(2S)-2-methyl-4-[25-[(3S)-3-methyl-4-oxopentanoyl]-2,6,16,20-tetraoxa-10,24-dithiapentacyclo[19.7.0.07,15.09,13.023,27]octacosa-1(21),7(15),8,11,13,22,25,27-octaen-11-yl]-4-oxobutanoic acid
CID 161023192
(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-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531667

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCOc1c(OC)cc2sc(C(=O)CCC(C)=O)cc2c1F.COc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c1F.COc1cc2sc(C(=O)CCC(=O)O)cc2cc1OCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(C)=O)cc2c1F.COc1cc2sc(C(=O)CCC(C)=O)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC.COc1cc2sc(C(=O)CCC(C)=O)cc2cc1CCCc1nc2cc(C(=O)CCC(=O)O)sc2cc1OC.COc1cc2sc(CC[C@H](C)C(C)=O)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC.
What is the InChIKey of 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?
The InChIKey is FVJCQKNXWCNOSJ-KGJCWPCOSA-N. The full InChI is InChI=1S/C31H31FO8S2.C31H34O6S2.C30H29FO9S2.C30H29FO8S2.C30H30O7S2.C29H29NO7S2/c1-16(17(2)33)10-22(35)28-13-20-26(42-28)15-24(39-4)31(30(20)32)40-9-5-6-18-11-19-12-27(21(34)7-8-29(36)37)41-25(19)14-23(18)38-3;1-18(19(2)32)8-9-24-14-22-12-20(26(36-3)16-28(22)38-24)6-5-7-21-13-23-15-30(25(33)10-11-31(34)35)39-29(23)17-27(21)37-4;1-15(16(2)32)9-20(34)27-12-18-25(42-27)14-23(38-4)30(29(18)31)40-8-7-39-22-10-17-11-26(19(33)5-6-28(35)36)41-24(17)13-21(22)37-3;1-16(32)6-7-20(33)27-13-19-25(41-27)15-23(38-3)30(29(19)31)39-10-4-5-17-11-18-12-26(21(34)8-9-28(35)36)40-24(18)14-22(17)37-2;1-17(31)7-8-22(32)28-13-20-11-18(24(36-2)15-26(20)38-28)5-4-6-19-12-21-14-29(23(33)9-10-30(34)35)39-27(21)16-25(19)37-3;1-16(31)7-8-21(32)27-12-18-11-17(23(36-2)14-25(18)38-27)5-4-6-19-24(37-3)15-26-20(30-19)13-28(39-26)22(33)9-10-29(34)35/h11-16H,5-10H2,1-4H3,(H,36,37);12-18H,5-11H2,1-4H3,(H,34,35);10-15H,5-9H2,1-4H3,(H,35,36);11-15H,4-10H2,1-3H3,(H,35,36);11-16H,4-10H2,1-3H3,(H,34,35);11-15H,4-10H2,1-3H3,(H,34,35)/t16-;18-;15-;;;/m000.../s1.
What are the key properties of 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?
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 has a molecular weight of 3533.21 g/mol, XLogP of 41.31, 87 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158153172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).