[2-[5-[3-[(4-fluoro-2-formyl-6-methoxy-1-benzothiophen-5-yl)oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-oxoethyl]phosphonous acid

C24H22FO8PS2 — CID 170614035

About [2-[5-[3-[(4-fluoro-2-formyl-6-methoxy-1-benzothiophen-5-yl)oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-oxoethyl]phosphonous acid

[2-[5-[3-[(4-fluoro-2-formyl-6-methoxy-1-benzothiophen-5-yl)oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-oxoethyl]phosphonous acid (PubChem CID 170614035) has the molecular formula C24H22FO8PS2 and a molecular weight of 552.54 g/mol. Its IUPAC name is [2-[5-[3-[(4-fluoro-2-formyl-6-methoxy-1-benzothiophen-5-yl)oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-oxoethyl]phosphonous acid.

Molecular Properties

• Compound Name: [2-[5-[3-[(4-fluoro-2-formyl-6-methoxy-1-benzothiophen-5-yl)oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-oxoethyl]phosphonous acid
• PubChem CID: 170614035
• Molecular Formula: C24H22FO8PS2
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.05
• IUPAC Name: [2-[5-[3-[(4-fluoro-2-formyl-6-methoxy-1-benzothiophen-5-yl)oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-oxoethyl]phosphonous acid
• SMILES: COc1cc2sc(C(=O)CP(O)O)cc2cc1OCCCOc1c(OC)cc2sc(C=O)cc2c1F
• InChI: InChI=1S/C24H22FO8PS2/c1-30-17-9-20-13(7-22(36-20)16(27)12-34(28)29)6-18(17)32-4-3-5-33-24-19(31-2)10-21-15(23(24)25)8-14(11-26)35-21/h6-11,28-29H,3-5,12H2,1-2H3
• InChIKey: FKJKPFFTDOCHSO-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[5-[3-[(4-fluoro-2-formyl-6-methoxy-1-benzothiophen-5-yl)oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-oxoethyl]phosphonous acid (CID 170614035) is [2-[5-[3-[(4-fluoro-2-formyl-6-methoxy-1-benzothiophen-5-yl)oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-oxoethyl]phosphonous acid.

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

The canonical SMILES for [2-[5-[3-[(4-fluoro-2-formyl-6-methoxy-1-benzothiophen-5-yl)oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-oxoethyl]phosphonous acid is COc1cc2sc(C(=O)CP(O)O)cc2cc1OCCCOc1c(OC)cc2sc(C=O)cc2c1F.

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

The InChIKey is FKJKPFFTDOCHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FO8PS2/c1-30-17-9-20-13(7-22(36-20)16(27)12-34(28)29)6-18(17)32-4-3-5-33-24-19(31-2)10-21-15(23(24)25)8-14(11-26)35-21/h6-11,28-29H,3-5,12H2,1-2H3.

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

[2-[5-[3-[(4-fluoro-2-formyl-6-methoxy-1-benzothiophen-5-yl)oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-oxoethyl]phosphonous acid has a molecular weight of 552.54 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[3-[(4-fluoro-2-formyl-6-methoxy-1-benzothiophen-5-yl)oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-oxoethyl]phosphonous acid is sourced from PubChem (CID 170614035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).