[[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C17H11BrF5N2O4PS — CID 168954828

About [[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168954828) has the molecular formula C17H11BrF5N2O4PS and a molecular weight of 545.22 g/mol. Its IUPAC name is [[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 168954828
• Molecular Formula: C17H11BrF5N2O4PS
• Molecular Weight: 545.22 g/mol
• Exact Mass: 543.93
• IUPAC Name: [[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
• SMILES: O=C(NC(c1cccnc1)C(F)(F)F)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
• InChI: InChI=1S/C17H11BrF5N2O4PS/c18-12-10-6-8(3-4-11(10)31-14(12)17(22,23)30(27,28)29)15(26)25-13(16(19,20)21)9-2-1-5-24-7-9/h1-7,13H,(H,25,26)(H2,27,28,29)
• InChIKey: BDHUBNMFGCTJDG-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 99.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.22
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 168954828) is [[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is O=C(NC(c1cccnc1)C(F)(F)F)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.

What is the InChIKey of [[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

The InChIKey is BDHUBNMFGCTJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF5N2O4PS/c18-12-10-6-8(3-4-11(10)31-14(12)17(22,23)30(27,28)29)15(26)25-13(16(19,20)21)9-2-1-5-24-7-9/h1-7,13H,(H,25,26)(H2,27,28,29).

What are the key properties of [[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?

[[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 545.22 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-bromo-5-[(2,2,2-trifluoro-1-pyridin-3-ylethyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168954828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).