[[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium

C17H13BrF2N2O3PS+ — CID 176640227

About [[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium

[[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium (PubChem CID 176640227) has the molecular formula C17H13BrF2N2O3PS+ and a molecular weight of 474.24 g/mol. Its IUPAC name is [[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium
• PubChem CID: 176640227
• Molecular Formula: C17H13BrF2N2O3PS+
• Molecular Weight: 474.24 g/mol
• Exact Mass: 472.95
• IUPAC Name: [[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium
• SMILES: C[C@H](NC(=O)c1ccc2sc(C(F)(F)[P+](=O)O)c(Br)c2c1)c1cccnc1
• InChI: InChI=1S/C17H12BrF2N2O3PS/c1-9(11-3-2-6-21-8-11)22-16(23)10-4-5-13-12(7-10)14(18)15(27-13)17(19,20)26(24)25/h2-9H,1H3,(H-,22,23,24,25)/p+1/t9-/m0/s1
• InChIKey: MZMCTTHTOMIBGC-VIFPVBQESA-O
• XLogP: 5.33
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.24
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
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-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium?

The IUPAC name of [[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium (CID 176640227) is [[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium.

What is the SMILES notation for [[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium?

The canonical SMILES for [[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium is C[C@H](NC(=O)c1ccc2sc(C(F)(F)[P+](=O)O)c(Br)c2c1)c1cccnc1.

What is the InChIKey of [[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium?

The InChIKey is MZMCTTHTOMIBGC-VIFPVBQESA-O. The full InChI is InChI=1S/C17H12BrF2N2O3PS/c1-9(11-3-2-6-21-8-11)22-16(23)10-4-5-13-12(7-10)14(18)15(27-13)17(19,20)26(24)25/h2-9H,1H3,(H-,22,23,24,25)/p+1/t9-/m0/s1.

What are the key properties of [[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium?

[[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium has a molecular weight of 474.24 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 176640227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).