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

C15H14BrF5NO4PS — CID 168955118

IUPAC[[3-bromo-5-carbamoyl-7-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESNC(=O)c1cc(CCCCC(F)(F)F)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C15H14BrF5NO4PS/c16-10-9-6-8(13(22)23)5-7(3-1-2-4-14(17,18)19)11(9)28-12(10)15(20,21)27(24,25)26/h5-6H,1-4H2,(H2,22,23)(H2,24,25,26)
InChIKeyDALOXWWCTVHEMR-UHFFFAOYSA-N
MW510.22 g/mol
LogP5.26
Rot. Bonds7

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

[[3-bromo-5-carbamoyl-7-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168955118) has the molecular formula C15H14BrF5NO4PS and a molecular weight of 510.22 g/mol. Its IUPAC name is [[3-bromo-5-carbamoyl-7-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-carbamoyl-7-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168955118
Molecular FormulaC15H14BrF5NO4PS
Molecular Weight510.22 g/mol
Exact Mass508.95
IUPAC Name[[3-bromo-5-carbamoyl-7-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESNC(=O)c1cc(CCCCC(F)(F)F)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C15H14BrF5NO4PS/c16-10-9-6-8(13(22)23)5-7(3-1-2-4-14(17,18)19)11(9)28-12(10)15(20,21)27(24,25)26/h5-6H,1-4H2,(H2,22,23)(H2,24,25,26)
InChIKeyDALOXWWCTVHEMR-UHFFFAOYSA-N
XLogP5.26
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.22
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-carbamoyl-7-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-carbamoyl-7-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168955118) is [[3-bromo-5-carbamoyl-7-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-carbamoyl-7-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-carbamoyl-7-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is NC(=O)c1cc(CCCCC(F)(F)F)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-carbamoyl-7-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is DALOXWWCTVHEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF5NO4PS/c16-10-9-6-8(13(22)23)5-7(3-1-2-4-14(17,18)19)11(9)28-12(10)15(20,21)27(24,25)26/h5-6H,1-4H2,(H2,22,23)(H2,24,25,26).
What are the key properties of [[3-bromo-5-carbamoyl-7-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-carbamoyl-7-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 510.22 g/mol, XLogP of 5.26, 7 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-(5,5,5-trifluoropentyl)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168955118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).