[[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C17H19BrF2NO7PS2 — CID 168954818

About [[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168954818) has the molecular formula C17H19BrF2NO7PS2 and a molecular weight of 562.35 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 168954818
• Molecular Formula: C17H19BrF2NO7PS2
• Molecular Weight: 562.35 g/mol
• Exact Mass: 560.95
• IUPAC Name: [[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
• SMILES: CC1CCS(=O)(=O)C1CCOc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
• InChI: InChI=1S/C17H19BrF2NO7PS2/c1-8-3-5-31(26,27)12(8)2-4-28-11-7-9(16(21)22)6-10-13(18)15(30-14(10)11)17(19,20)29(23,24)25/h6-8,12H,2-5H2,1H3,(H2,21,22)(H2,23,24,25)
• InChIKey: LJSYAZRFNVFLGM-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 143.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.35
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168954818) is [[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is CC1CCS(=O)(=O)C1CCOc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12.

What is the InChIKey of [[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

The InChIKey is LJSYAZRFNVFLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2NO7PS2/c1-8-3-5-31(26,27)12(8)2-4-28-11-7-9(16(21)22)6-10-13(18)15(30-14(10)11)17(19,20)29(23,24)25/h6-8,12H,2-5H2,1H3,(H2,21,22)(H2,23,24,25).

What are the key properties of [[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

[[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 562.35 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-bromo-5-carbamoyl-7-[2-(3-methyl-1,1-dioxothiolan-2-yl)ethoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168954818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).