4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

C138H168N4O40S8 — CID 164980876

About 4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 164980876) has the molecular formula C138H168N4O40S8 and a molecular weight of 2779.39 g/mol. Its IUPAC name is 4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• PubChem CID: 164980876
• Molecular Formula: C138H168N4O40S8
• Molecular Weight: 2779.39 g/mol
• Exact Mass: 2776.90
• IUPAC Name: 4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• SMILES: COCCCN(C)C(=O)c1cc2cc(OCCCOc3cc4cc(C(=O)CCC(=O)O)sc4cc3OC)c(OCC(C)(C)O)cc2s1.COCCCN(C)C(=O)c1cc2cc(OCCCOc3cc4cc(C(=O)CCC(=O)O)sc4cc3OC)c(OCCC(C)(C)O)cc2s1.COCCCN(C)C(=O)c1cc2cc(OCCCOc3cc4cc(C(=O)CCC(=O)O)sc4cc3OCC(C)(C)O)c(OC)cc2s1.COCCCN(C)C(=O)c1cc2cc(OCCCOc3cc4cc(C(=O)CCC(=O)O)sc4cc3OCCC(C)(C)O)c(OC)cc2s1
• InChI: InChI=1S/2C35H43NO10S2.2C34H41NO10S2/c1-35(2,41)10-15-46-28-21-30-22(18-31(47-30)24(37)8-9-33(38)39)17-27(28)45-14-7-13-44-26-16-23-19-32(48-29(23)20-25(26)43-5)34(40)36(3)11-6-12-42-4;1-35(2,41)10-15-46-28-21-30-23(19-32(48-30)34(40)36(3)11-6-12-42-4)17-27(28)45-14-7-13-44-26-16-22-18-31(24(37)8-9-33(38)39)47-29(22)20-25(26)43-5;1-34(2,40)20-45-27-19-29-21(16-30(46-29)23(36)8-9-32(37)38)15-26(27)44-13-7-12-43-25-14-22-17-31(47-28(22)18-24(25)42-5)33(39)35(3)10-6-11-41-4;1-34(2,40)20-45-27-19-29-22(17-31(47-29)33(39)35(3)10-6-11-41-4)15-26(27)44-13-7-12-43-25-14-21-16-30(23(36)8-9-32(37)38)46-28(21)18-24(25)42-5/h2*16-21,41H,6-15H2,1-5H3,(H,38,39);2*14-19,40H,6-13,20H2,1-5H3,(H,37,38)
• InChIKey: FLSGVEAFTBKFBV-UHFFFAOYSA-N
• XLogP: 25.89
• TPSA: 564.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 78
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2779.39
LogP ≤ 5	25.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 164980876) is 4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COCCCN(C)C(=O)c1cc2cc(OCCCOc3cc4cc(C(=O)CCC(=O)O)sc4cc3OC)c(OCC(C)(C)O)cc2s1.COCCCN(C)C(=O)c1cc2cc(OCCCOc3cc4cc(C(=O)CCC(=O)O)sc4cc3OC)c(OCCC(C)(C)O)cc2s1.COCCCN(C)C(=O)c1cc2cc(OCCCOc3cc4cc(C(=O)CCC(=O)O)sc4cc3OCC(C)(C)O)c(OC)cc2s1.COCCCN(C)C(=O)c1cc2cc(OCCCOc3cc4cc(C(=O)CCC(=O)O)sc4cc3OCCC(C)(C)O)c(OC)cc2s1.

What is the InChIKey of 4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The InChIKey is FLSGVEAFTBKFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H43NO10S2.2C34H41NO10S2/c1-35(2,41)10-15-46-28-21-30-22(18-31(47-30)24(37)8-9-33(38)39)17-27(28)45-14-7-13-44-26-16-23-19-32(48-29(23)20-25(26)43-5)34(40)36(3)11-6-12-42-4;1-35(2,41)10-15-46-28-21-30-23(19-32(48-30)34(40)36(3)11-6-12-42-4)17-27(28)45-14-7-13-44-26-16-22-18-31(24(37)8-9-33(38)39)47-29(22)20-25(26)43-5;1-34(2,40)20-45-27-19-29-21(16-30(46-29)23(36)8-9-32(37)38)15-26(27)44-13-7-12-43-25-14-22-17-31(47-28(22)18-24(25)42-5)33(39)35(3)10-6-11-41-4;1-34(2,40)20-45-27-19-29-22(17-31(47-29)33(39)35(3)10-6-11-41-4)15-26(27)44-13-7-12-43-25-14-21-16-30(23(36)8-9-32(37)38)46-28(21)18-24(25)42-5/h2*16-21,41H,6-15H2,1-5H3,(H,38,39);2*14-19,40H,6-13,20H2,1-5H3,(H,37,38).

What are the key properties of 4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 2779.39 g/mol, XLogP of 25.89, 78 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-hydroxy-3-methylbutoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(3-hydroxy-3-methylbutoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[6-(2-hydroxy-2-methylpropoxy)-5-[3-[[6-methoxy-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxobutanoic acid;4-[5-[3-[[6-(2-hydroxy-2-methylpropoxy)-2-[3-methoxypropyl(methyl)carbamoyl]-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 164980876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).