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

C34H41NO10S2 — CID 164776103

About 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-[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 164776103) has the molecular formula C34H41NO10S2 and a molecular weight of 687.83 g/mol. Its IUPAC name is 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-[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: 164776103
• Molecular Formula: C34H41NO10S2
• Molecular Weight: 687.83 g/mol
• Exact Mass: 687.22
• IUPAC Name: 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
• InChI: InChI=1S/C34H41NO10S2/c1-34(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/h14-19,40H,6-13,20H2,1-5H3,(H,37,38)
• InChIKey: UAVLATFXGWBXID-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.83
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-[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 164776103) is 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-[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-[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.

What is the InChIKey of 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 UAVLATFXGWBXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO10S2/c1-34(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/h14-19,40H,6-13,20H2,1-5H3,(H,37,38).

What are the key properties of 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-[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 687.83 g/mol, XLogP of 6.28, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 164776103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).