2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide

C22H21ClFN2O6PS — CID 58085115

About 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide

2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide (PubChem CID 58085115) has the molecular formula C22H21ClFN2O6PS and a molecular weight of 526.91 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide
• PubChem CID: 58085115
• Molecular Formula: C22H21ClFN2O6PS
• Molecular Weight: 526.91 g/mol
• Exact Mass: 526.05
• IUPAC Name: 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide
• SMILES: CCOP(=O)(OCC)C(C(=O)N/C=C/c1ccc([N+](=O)[O-])c(F)c1)c1csc2ccc(Cl)cc12
• InChI: InChI=1S/C22H21ClFN2O6PS/c1-3-31-33(30,32-4-2)21(17-13-34-20-8-6-15(23)12-16(17)20)22(27)25-10-9-14-5-7-19(26(28)29)18(24)11-14/h5-13,21H,3-4H2,1-2H3,(H,25,27)/b10-9+
• InChIKey: CHWCFJWKBIDRDD-MDZDMXLPSA-N
• XLogP: 6.70
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.91
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide?

The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide (CID 58085115) is 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide.

What is the SMILES notation for 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide?

The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide is CCOP(=O)(OCC)C(C(=O)N/C=C/c1ccc([N+](=O)[O-])c(F)c1)c1csc2ccc(Cl)cc12.

What is the InChIKey of 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide?

The InChIKey is CHWCFJWKBIDRDD-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H21ClFN2O6PS/c1-3-31-33(30,32-4-2)21(17-13-34-20-8-6-15(23)12-16(17)20)22(27)25-10-9-14-5-7-19(26(28)29)18(24)11-14/h5-13,21H,3-4H2,1-2H3,(H,25,27)/b10-9+.

What are the key properties of 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide?

2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide has a molecular weight of 526.91 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]acetamide is sourced from PubChem (CID 58085115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).