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

C31H32ClFO9S2 — CID 139531709

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

4-[5-[3-[[2-(3-carboxybutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 139531709) has the molecular formula C31H32ClFO9S2 and a molecular weight of 667.17 g/mol. Its IUPAC name is 4-[5-[3-[[2-(3-carboxybutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[[2-(3-carboxybutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 139531709
• Molecular Formula: C31H32ClFO9S2
• Molecular Weight: 667.17 g/mol
• Exact Mass: 666.12
• IUPAC Name: 4-[5-[3-[[2-(3-carboxybutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2sc(CCC(C)C(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)CC(C)C(=O)O)cc2c1Cl
• InChI: InChI=1S/C31H32ClFO9S2/c1-15(30(35)36)6-7-17-11-19-24(43-17)14-22(40-4)29(27(19)33)42-9-5-8-41-28-21(39-3)13-23-18(26(28)32)12-25(44-23)20(34)10-16(2)31(37)38/h11-16H,5-10H2,1-4H3,(H,35,36)(H,37,38)
• InChIKey: PJSGVMWHTGGFAH-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.17
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
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-[3-[[2-(3-carboxybutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[5-[3-[[2-(3-carboxybutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 139531709) is 4-[5-[3-[[2-(3-carboxybutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

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

The canonical SMILES for 4-[5-[3-[[2-(3-carboxybutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(CCC(C)C(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)CC(C)C(=O)O)cc2c1Cl.

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

The InChIKey is PJSGVMWHTGGFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFO9S2/c1-15(30(35)36)6-7-17-11-19-24(43-17)14-22(40-4)29(27(19)33)42-9-5-8-41-28-21(39-3)13-23-18(26(28)32)12-25(44-23)20(34)10-16(2)31(37)38/h11-16H,5-10H2,1-4H3,(H,35,36)(H,37,38).

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

4-[5-[3-[[2-(3-carboxybutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 667.17 g/mol, XLogP of 7.72, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[2-(3-carboxybutyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-chloro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 139531709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).