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

C15H19BrF2NO4PSSi — CID 174079796

IUPAC[[3-bromo-5-carbamoyl-7-(2-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESC[Si](C)(C)CCc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C15H19BrF2NO4PSSi/c1-26(2,3)5-4-8-6-9(14(19)20)7-10-11(16)13(25-12(8)10)15(17,18)24(21,22)23/h6-7H,4-5H2,1-3H3,(H2,19,20)(H2,21,22,23)
InChIKeyLGLBYUGWPCGOBG-UHFFFAOYSA-N
MW486.35 g/mol
LogP4.87
Rot. Bonds6

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

[[3-bromo-5-carbamoyl-7-(2-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 174079796) has the molecular formula C15H19BrF2NO4PSSi and a molecular weight of 486.35 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-(2-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-carbamoyl-7-(2-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID174079796
Molecular FormulaC15H19BrF2NO4PSSi
Molecular Weight486.35 g/mol
Exact Mass484.97
IUPAC Name[[3-bromo-5-carbamoyl-7-(2-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESC[Si](C)(C)CCc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIInChI=1S/C15H19BrF2NO4PSSi/c1-26(2,3)5-4-8-6-9(14(19)20)7-10-11(16)13(25-12(8)10)15(17,18)24(21,22)23/h6-7H,4-5H2,1-3H3,(H2,19,20)(H2,21,22,23)
InChIKeyLGLBYUGWPCGOBG-UHFFFAOYSA-N
XLogP4.87
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-carbamoyl-7-(2-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-carbamoyl-7-(2-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 174079796) is [[3-bromo-5-carbamoyl-7-(2-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-carbamoyl-7-(2-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-carbamoyl-7-(2-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is C[Si](C)(C)CCc1cc(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-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is LGLBYUGWPCGOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2NO4PSSi/c1-26(2,3)5-4-8-6-9(14(19)20)7-10-11(16)13(25-12(8)10)15(17,18)24(21,22)23/h6-7H,4-5H2,1-3H3,(H2,19,20)(H2,21,22,23).
What are the key properties of [[3-bromo-5-carbamoyl-7-(2-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-carbamoyl-7-(2-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 486.35 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-carbamoyl-7-(2-trimethylsilylethyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 174079796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).