3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene

C20H21F2O3PS — CID 57413839

IUPAC3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1ccc(F)cc1)c1csc2ccc(F)cc12
InChIInChI=1S/C20H21F2O3PS/c1-3-24-26(23,25-4-2)19(11-14-5-7-15(21)8-6-14)18-13-27-20-10-9-16(22)12-17(18)20/h5-10,12-13,19H,3-4,11H2,1-2H3
InChIKeyRWLYTJLZPCIJNE-UHFFFAOYSA-N
MW410.42 g/mol
LogP6.73
Rot. Bonds8

About 3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene

3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene (PubChem CID 57413839) has the molecular formula C20H21F2O3PS and a molecular weight of 410.42 g/mol. Its IUPAC name is 3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene.

Molecular Properties

Compound Name3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene
PubChem CID57413839
Molecular FormulaC20H21F2O3PS
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1ccc(F)cc1)c1csc2ccc(F)cc12
InChIInChI=1S/C20H21F2O3PS/c1-3-24-26(23,25-4-2)19(11-14-5-7-15(21)8-6-14)18-13-27-20-10-9-16(22)12-17(18)20/h5-10,12-13,19H,3-4,11H2,1-2H3
InChIKeyRWLYTJLZPCIJNE-UHFFFAOYSA-N
XLogP6.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.42
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene?
The IUPAC name of 3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene (CID 57413839) is 3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene.
What is the SMILES notation for 3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene?
The canonical SMILES for 3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene is CCOP(=O)(OCC)C(Cc1ccc(F)cc1)c1csc2ccc(F)cc12.
What is the InChIKey of 3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene?
The InChIKey is RWLYTJLZPCIJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2O3PS/c1-3-24-26(23,25-4-2)19(11-14-5-7-15(21)8-6-14)18-13-27-20-10-9-16(22)12-17(18)20/h5-10,12-13,19H,3-4,11H2,1-2H3.
What are the key properties of 3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene?
3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene has a molecular weight of 410.42 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene is sourced from PubChem (CID 57413839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).