2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide

C23H24ClF2N2O3PS — CID 74438684

About 2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide

2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide (PubChem CID 74438684) has the molecular formula C23H24ClF2N2O3PS and a molecular weight of 512.95 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide
• PubChem CID: 74438684
• Molecular Formula: C23H24ClF2N2O3PS
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.09
• IUPAC Name: 2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide
• SMILES: CN(C)CCOP(C)(=O)C(C(=O)NC=Cc1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12
• InChI: InChI=1S/C23H24ClF2N2O3PS/c1-28(2)10-11-31-32(3,30)22(18-14-33-21-7-5-16(24)13-17(18)21)23(29)27-9-8-15-4-6-19(25)20(26)12-15/h4-9,12-14,22H,10-11H2,1-3H3,(H,27,29)
• InChIKey: ARXBCNWDGZQQTR-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide?

The IUPAC name of 2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide (CID 74438684) is 2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide.

What is the SMILES notation for 2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide?

The canonical SMILES for 2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide is CN(C)CCOP(C)(=O)C(C(=O)NC=Cc1ccc(F)c(F)c1)c1csc2ccc(Cl)cc12.

What is the InChIKey of 2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide?

The InChIKey is ARXBCNWDGZQQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N2O3PS/c1-28(2)10-11-31-32(3,30)22(18-14-33-21-7-5-16(24)13-17(18)21)23(29)27-9-8-15-4-6-19(25)20(26)12-15/h4-9,12-14,22H,10-11H2,1-3H3,(H,27,29).

What are the key properties of 2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide?

2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide has a molecular weight of 512.95 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzothiophen-3-yl)-N-[2-(3,4-difluorophenyl)ethenyl]-2-[2-(dimethylamino)ethoxy-methylphosphoryl]acetamide is sourced from PubChem (CID 74438684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).