4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

C27H25F2O11PS2 — CID 170447629

About 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 170447629) has the molecular formula C27H25F2O11PS2 and a molecular weight of 658.59 g/mol. Its IUPAC name is 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• PubChem CID: 170447629
• Molecular Formula: C27H25F2O11PS2
• Molecular Weight: 658.59 g/mol
• Exact Mass: 658.05
• IUPAC Name: 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)CP(=O)(O)O)cc2c1F
• InChI: InChI=1S/C27H25F2O11PS2/c1-37-17-10-19-13(8-21(42-19)15(30)4-5-23(32)33)24(28)26(17)39-6-3-7-40-27-18(38-2)11-20-14(25(27)29)9-22(43-20)16(31)12-41(34,35)36/h8-11H,3-7,12H2,1-2H3,(H,32,33)(H2,34,35,36)
• InChIKey: UFQJCRDPAREIRV-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 170447629) is 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)CP(=O)(O)O)cc2c1F.

What is the InChIKey of 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The InChIKey is UFQJCRDPAREIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2O11PS2/c1-37-17-10-19-13(8-21(42-19)15(30)4-5-23(32)33)24(28)26(17)39-6-3-7-40-27-18(38-2)11-20-14(25(27)29)9-22(43-20)16(31)12-41(34,35)36/h8-11H,3-7,12H2,1-2H3,(H,32,33)(H2,34,35,36).

What are the key properties of 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 658.59 g/mol, XLogP of 5.67, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 170447629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).