4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C33H34F2O8S2 — CID 139532059

About 4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 139532059) has the molecular formula C33H34F2O8S2 and a molecular weight of 660.76 g/mol. Its IUPAC name is 4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 139532059
• Molecular Formula: C33H34F2O8S2
• Molecular Weight: 660.76 g/mol
• Exact Mass: 660.17
• IUPAC Name: 4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)CC(C)C(=O)O)cc2c(F)c1OCCCCCOc1c(OC)cc2sc(C(=O)C3CCC3)cc2c1F
• InChI: InChI=1S/C33H34F2O8S2/c1-17(33(38)39)12-21(36)26-13-19-24(44-26)15-22(40-2)31(28(19)34)42-10-5-4-6-11-43-32-23(41-3)16-25-20(29(32)35)14-27(45-25)30(37)18-8-7-9-18/h13-18H,4-12H2,1-3H3,(H,38,39)
• InChIKey: YSXDIFQDPJDRGV-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.76
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 139532059) is 4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)CC(C)C(=O)O)cc2c(F)c1OCCCCCOc1c(OC)cc2sc(C(=O)C3CCC3)cc2c1F.

What is the InChIKey of 4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is YSXDIFQDPJDRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2O8S2/c1-17(33(38)39)12-21(36)26-13-19-24(44-26)15-22(40-2)31(28(19)34)42-10-5-4-6-11-43-32-23(41-3)16-25-20(29(32)35)14-27(45-25)30(37)18-8-7-9-18/h13-18H,4-12H2,1-3H3,(H,38,39).

What are the key properties of 4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 660.76 g/mol, XLogP of 8.32, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[[2-(cyclobutanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 139532059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).