[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

C24H23ClF2NO6PS — CID 140587370

About [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 140587370) has the molecular formula C24H23ClF2NO6PS and a molecular weight of 557.94 g/mol. Its IUPAC name is [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

• Compound Name: [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
• PubChem CID: 140587370
• Molecular Formula: C24H23ClF2NO6PS
• Molecular Weight: 557.94 g/mol
• Exact Mass: 557.06
• IUPAC Name: [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
• SMILES: CC(C)(C)C(=O)OCOP(=O)(O)C(C(=O)N/C=C/c1cccc(F)c1F)c1csc2ccc(Cl)cc12
• InChI: InChI=1S/C24H23ClF2NO6PS/c1-24(2,3)23(30)33-13-34-35(31,32)21(17-12-36-19-8-7-15(25)11-16(17)19)22(29)28-10-9-14-5-4-6-18(26)20(14)27/h4-12,21H,13H2,1-3H3,(H,28,29)(H,31,32)/b10-9+
• InChIKey: ZIZNUKFXWBUSFY-MDZDMXLPSA-N
• XLogP: 6.41
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.94
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The IUPAC name of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 140587370) is [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

What is the SMILES notation for [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The canonical SMILES for [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is CC(C)(C)C(=O)OCOP(=O)(O)C(C(=O)N/C=C/c1cccc(F)c1F)c1csc2ccc(Cl)cc12.

What is the InChIKey of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The InChIKey is ZIZNUKFXWBUSFY-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H23ClF2NO6PS/c1-24(2,3)23(30)33-13-34-35(31,32)21(17-12-36-19-8-7-15(25)11-16(17)19)22(29)28-10-9-14-5-4-6-18(26)20(14)27/h4-12,21H,13H2,1-3H3,(H,28,29)(H,31,32)/b10-9+.

What are the key properties of [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

[1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 557.94 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(2,3-difluorophenyl)ethenyl]amino]-2-oxoethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 140587370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).