N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

C20H21BrF8NO6PS2 — CID 168955377

About N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (PubChem CID 168955377) has the molecular formula C20H21BrF8NO6PS2 and a molecular weight of 698.38 g/mol. Its IUPAC name is N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• PubChem CID: 168955377
• Molecular Formula: C20H21BrF8NO6PS2
• Molecular Weight: 698.38 g/mol
• Exact Mass: 696.96
• IUPAC Name: N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• SMILES: CCOP(=O)(OCC)C(F)(F)c1sc2c(OCCCC(F)(F)F)cc(S(C)(=O)=NC(=O)C(F)(F)F)cc2c1Br
• InChI: InChI=1S/C20H21BrF8NO6PS2/c1-4-35-37(32,36-5-2)20(28,29)16-14(21)12-9-11(39(3,33)30-17(31)19(25,26)27)10-13(15(12)38-16)34-8-6-7-18(22,23)24/h9-10H,4-8H2,1-3H3
• InChIKey: PSLCDOKKNRXBOS-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 91.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.38
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (CID 168955377) is N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is CCOP(=O)(OCC)C(F)(F)c1sc2c(OCCCC(F)(F)F)cc(S(C)(=O)=NC(=O)C(F)(F)F)cc2c1Br.

What is the InChIKey of N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The InChIKey is PSLCDOKKNRXBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF8NO6PS2/c1-4-35-37(32,36-5-2)20(28,29)16-14(21)12-9-11(39(3,33)30-17(31)19(25,26)27)10-13(15(12)38-16)34-8-6-7-18(22,23)24/h9-10H,4-8H2,1-3H3.

What are the key properties of N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide has a molecular weight of 698.38 g/mol, XLogP of 8.25, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 168955377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).