3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene

C24H27F2O3PS — CID 24948609

IUPAC3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C1CCC1
InChIInChI=1S/C24H27F2O3PS/c1-3-28-30(27,29-4-2)21(15-16-12-13-19(25)20(26)14-16)24-23(17-8-7-9-17)18-10-5-6-11-22(18)31-24/h5-6,10-14,17,21H,3-4,7-9,15H2,1-2H3
InChIKeyKUJOQYYEIGHYEW-UHFFFAOYSA-N
MW464.51 g/mol
LogP8.00
Rot. Bonds9

About 3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene

3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene (PubChem CID 24948609) has the molecular formula C24H27F2O3PS and a molecular weight of 464.51 g/mol. Its IUPAC name is 3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene.

Molecular Properties

Compound Name3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene
PubChem CID24948609
Molecular FormulaC24H27F2O3PS
Molecular Weight464.51 g/mol
Exact Mass464.14
IUPAC Name3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C1CCC1
InChIInChI=1S/C24H27F2O3PS/c1-3-28-30(27,29-4-2)21(15-16-12-13-19(25)20(26)14-16)24-23(17-8-7-9-17)18-10-5-6-11-22(18)31-24/h5-6,10-14,17,21H,3-4,7-9,15H2,1-2H3
InChIKeyKUJOQYYEIGHYEW-UHFFFAOYSA-N
XLogP8.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 58.00
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-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene?
The IUPAC name of 3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene (CID 24948609) is 3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene.
What is the SMILES notation for 3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene?
The canonical SMILES for 3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene is CCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C1CCC1.
What is the InChIKey of 3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene?
The InChIKey is KUJOQYYEIGHYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2O3PS/c1-3-28-30(27,29-4-2)21(15-16-12-13-19(25)20(26)14-16)24-23(17-8-7-9-17)18-10-5-6-11-22(18)31-24/h5-6,10-14,17,21H,3-4,7-9,15H2,1-2H3.
What are the key properties of 3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene?
3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene has a molecular weight of 464.51 g/mol, XLogP of 8.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene is sourced from PubChem (CID 24948609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).