[[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C16H19BrF2NO7PS2 — CID 168955076

IUPAC[[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCCNC(=O)c1cc(OCCCS(C)(=O)=O)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C16H19BrF2NO7PS2/c1-3-20-15(21)9-7-10-12(17)14(16(18,19)28(22,23)24)29-13(10)11(8-9)27-5-4-6-30(2,25)26/h7-8H,3-6H2,1-2H3,(H,20,21)(H2,22,23,24)
InChIKeyVVTVWJUCTYBBSN-UHFFFAOYSA-N
MW550.34 g/mol
LogP3.45
Rot. Bonds9

About [[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168955076) has the molecular formula C16H19BrF2NO7PS2 and a molecular weight of 550.34 g/mol. Its IUPAC name is [[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168955076
Molecular FormulaC16H19BrF2NO7PS2
Molecular Weight550.34 g/mol
Exact Mass548.95
IUPAC Name[[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCCNC(=O)c1cc(OCCCS(C)(=O)=O)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C16H19BrF2NO7PS2/c1-3-20-15(21)9-7-10-12(17)14(16(18,19)28(22,23)24)29-13(10)11(8-9)27-5-4-6-30(2,25)26/h7-8H,3-6H2,1-2H3,(H,20,21)(H2,22,23,24)
InChIKeyVVTVWJUCTYBBSN-UHFFFAOYSA-N
XLogP3.45
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.34
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168955076) is [[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is CCNC(=O)c1cc(OCCCS(C)(=O)=O)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is VVTVWJUCTYBBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2NO7PS2/c1-3-20-15(21)9-7-10-12(17)14(16(18,19)28(22,23)24)29-13(10)11(8-9)27-5-4-6-30(2,25)26/h7-8H,3-6H2,1-2H3,(H,20,21)(H2,22,23,24).
What are the key properties of [[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 550.34 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-(ethylcarbamoyl)-7-(3-methylsulfonylpropoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168955076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).