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

C22H22ClN2O6PS — CID 59850917

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

2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(4-nitrophenyl)ethenyl]acetamide (PubChem CID 59850917) has the molecular formula C22H22ClN2O6PS and a molecular weight of 508.92 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(4-nitrophenyl)ethenyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(4-nitrophenyl)ethenyl]acetamide
• PubChem CID: 59850917
• Molecular Formula: C22H22ClN2O6PS
• Molecular Weight: 508.92 g/mol
• Exact Mass: 508.06
• IUPAC Name: 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(4-nitrophenyl)ethenyl]acetamide
• SMILES: CCOP(=O)(OCC)C(C(=O)N/C=C/c1ccc([N+](=O)[O-])cc1)c1csc2ccc(Cl)cc12
• InChI: InChI=1S/C22H22ClN2O6PS/c1-3-30-32(29,31-4-2)21(19-14-33-20-10-7-16(23)13-18(19)20)22(26)24-12-11-15-5-8-17(9-6-15)25(27)28/h5-14,21H,3-4H2,1-2H3,(H,24,26)/b12-11+
• InChIKey: QDXRSMSJKQWVKZ-VAWYXSNFSA-N
• XLogP: 6.56
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.92
LogP ≤ 5	6.56
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-(4-nitrophenyl)ethenyl]acetamide?

The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(4-nitrophenyl)ethenyl]acetamide (CID 59850917) is 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(4-nitrophenyl)ethenyl]acetamide.

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

The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(4-nitrophenyl)ethenyl]acetamide is CCOP(=O)(OCC)C(C(=O)N/C=C/c1ccc([N+](=O)[O-])cc1)c1csc2ccc(Cl)cc12.

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

The InChIKey is QDXRSMSJKQWVKZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H22ClN2O6PS/c1-3-30-32(29,31-4-2)21(19-14-33-20-10-7-16(23)13-18(19)20)22(26)24-12-11-15-5-8-17(9-6-15)25(27)28/h5-14,21H,3-4H2,1-2H3,(H,24,26)/b12-11+.

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

2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(4-nitrophenyl)ethenyl]acetamide has a molecular weight of 508.92 g/mol, XLogP of 6.56, 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-(4-nitrophenyl)ethenyl]acetamide is sourced from PubChem (CID 59850917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).