2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene

C20H22FO3PS — CID 24946926

IUPAC2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1ccccc1F)c1cc2ccccc2s1
InChIInChI=1S/C20H22FO3PS/c1-3-23-25(22,24-4-2)18(13-15-9-5-7-11-17(15)21)20-14-16-10-6-8-12-19(16)26-20/h5-12,14,18H,3-4,13H2,1-2H3
InChIKeyUUMAGDCFSKXRHQ-UHFFFAOYSA-N
MW392.43 g/mol
LogP6.59
Rot. Bonds8

About 2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene

2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene (PubChem CID 24946926) has the molecular formula C20H22FO3PS and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene
PubChem CID24946926
Molecular FormulaC20H22FO3PS
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1ccccc1F)c1cc2ccccc2s1
InChIInChI=1S/C20H22FO3PS/c1-3-23-25(22,24-4-2)18(13-15-9-5-7-11-17(15)21)20-14-16-10-6-8-12-19(16)26-20/h5-12,14,18H,3-4,13H2,1-2H3
InChIKeyUUMAGDCFSKXRHQ-UHFFFAOYSA-N
XLogP6.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene?
The IUPAC name of 2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene (CID 24946926) is 2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene.
What is the SMILES notation for 2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene?
The canonical SMILES for 2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene is CCOP(=O)(OCC)C(Cc1ccccc1F)c1cc2ccccc2s1.
What is the InChIKey of 2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene?
The InChIKey is UUMAGDCFSKXRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FO3PS/c1-3-23-25(22,24-4-2)18(13-15-9-5-7-11-17(15)21)20-14-16-10-6-8-12-19(16)26-20/h5-12,14,18H,3-4,13H2,1-2H3.
What are the key properties of 2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene?
2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene has a molecular weight of 392.43 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene is sourced from PubChem (CID 24946926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).