2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol

C24H29ClF2NO5PS — CID 143984995

About 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol

2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol (PubChem CID 143984995) has the molecular formula C24H29ClF2NO5PS and a molecular weight of 547.99 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol
• PubChem CID: 143984995
• Molecular Formula: C24H29ClF2NO5PS
• Molecular Weight: 547.99 g/mol
• Exact Mass: 547.12
• IUPAC Name: 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol
• SMILES: CC.CCO.COOP(C)(=O)C(C(=O)N/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12
• InChI: InChI=1S/C20H17ClF2NO4PS.C2H6O.C2H6/c1-27-28-29(2,26)19(15-11-30-18-6-4-13(21)10-14(15)18)20(25)24-8-7-12-3-5-16(22)17(23)9-12;1-2-3;1-2/h3-11,19H,1-2H3,(H,24,25);3H,2H2,1H3;1-2H3/b8-7+
• InChIKey: DVHGOZBYKIZZMK-MIIBGCIDSA-N
• XLogP: 7.17
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.99
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol?

The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol (CID 143984995) is 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol.

What is the SMILES notation for 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol?

The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol is CC.CCO.COOP(C)(=O)C(C(=O)N/C=C/c1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12.

What is the InChIKey of 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol?

The InChIKey is DVHGOZBYKIZZMK-MIIBGCIDSA-N. The full InChI is InChI=1S/C20H17ClF2NO4PS.C2H6O.C2H6/c1-27-28-29(2,26)19(15-11-30-18-6-4-13(21)10-14(15)18)20(25)24-8-7-12-3-5-16(22)17(23)9-12;1-2-3;1-2/h3-11,19H,1-2H3,(H,24,25);3H,2H2,1H3;1-2H3/b8-7+;;.

What are the key properties of 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol?

2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol has a molecular weight of 547.99 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[methyl(methylperoxy)phosphoryl]acetamide;ethane;ethanol is sourced from PubChem (CID 143984995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).