2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene

C21H23F2O3PS — CID 24948035

IUPAC2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1cc(F)cc(F)c1)c1sc2ccccc2c1C
InChIInChI=1S/C21H23F2O3PS/c1-4-25-27(24,26-5-2)19(12-15-10-16(22)13-17(23)11-15)21-14(3)18-8-6-7-9-20(18)28-21/h6-11,13,19H,4-5,12H2,1-3H3
InChIKeyQVXHAEQGELTBNQ-UHFFFAOYSA-N
MW424.45 g/mol
LogP7.04
Rot. Bonds8

About 2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene

2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene (PubChem CID 24948035) has the molecular formula C21H23F2O3PS and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene
PubChem CID24948035
Molecular FormulaC21H23F2O3PS
Molecular Weight424.45 g/mol
Exact Mass424.11
IUPAC Name2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1cc(F)cc(F)c1)c1sc2ccccc2c1C
InChIInChI=1S/C21H23F2O3PS/c1-4-25-27(24,26-5-2)19(12-15-10-16(22)13-17(23)11-15)21-14(3)18-8-6-7-9-20(18)28-21/h6-11,13,19H,4-5,12H2,1-3H3
InChIKeyQVXHAEQGELTBNQ-UHFFFAOYSA-N
XLogP7.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-Diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-3-methyl-1-benzothiophene
CID 24946049
2-[2-(3,4-Difluorophenyl)-1-di(propan-2-yloxy)phosphorylethyl]-3-methyl-1-benzothiophene
CID 24947477
2-[1-Diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-propan-2-yl-1-benzothiophene
CID 24947478
2-[1-Diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene
CID 24947851
2-[2-(3-Bromophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
CID 24948608
3-Cyclobutyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene
CID 24948609
2-[2-(3,4-Difluorophenyl)-1-dipropylphosphorylethyl]-3-methyl-1-benzothiophene
CID 24948801
3-[1-Diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-5-fluoro-1-benzothiophene
CID 57413839
2-[1-[Bis(2-methylpropyl)phosphoryl]-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene
CID 68841125
3-Cyclohexyl-2-[1-diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-1-benzothiophene
CID 70687541
2-[2-[4-Chloro-3-(trifluoromethyl)phenyl]-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
CID 24946048
2-[1-Diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-1-benzothiophene
CID 24946050

Frequently Asked Questions

What is the IUPAC name of 2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene (CID 24948035) is 2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene is CCOP(=O)(OCC)C(Cc1cc(F)cc(F)c1)c1sc2ccccc2c1C.
What is the InChIKey of 2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene?
The InChIKey is QVXHAEQGELTBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2O3PS/c1-4-25-27(24,26-5-2)19(12-15-10-16(22)13-17(23)11-15)21-14(3)18-8-6-7-9-20(18)28-21/h6-11,13,19H,4-5,12H2,1-3H3.
What are the key properties of 2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene?
2-[1-diethoxyphosphoryl-2-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene has a molecular weight of 424.45 g/mol, XLogP of 7.04, 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-(3,5-difluorophenyl)ethyl]-3-methyl-1-benzothiophene is sourced from PubChem (CID 24948035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).