2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene

C21H22ClF2O3PS — CID 24948231

IUPAC2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1cc(F)cc(F)c1Cl)c1sc2ccccc2c1C
InChIInChI=1S/C21H22ClF2O3PS/c1-4-26-28(25,27-5-2)18(11-14-10-15(23)12-17(24)20(14)22)21-13(3)16-8-6-7-9-19(16)29-21/h6-10,12,18H,4-5,11H2,1-3H3
InChIKeyHSILKYCIYJOETJ-UHFFFAOYSA-N
MW458.89 g/mol
LogP7.69
Rot. Bonds8

About 2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene

2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene (PubChem CID 24948231) has the molecular formula C21H22ClF2O3PS and a molecular weight of 458.89 g/mol. Its IUPAC name is 2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
PubChem CID24948231
Molecular FormulaC21H22ClF2O3PS
Molecular Weight458.89 g/mol
Exact Mass458.07
IUPAC Name2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1cc(F)cc(F)c1Cl)c1sc2ccccc2c1C
InChIInChI=1S/C21H22ClF2O3PS/c1-4-26-28(25,27-5-2)18(11-14-10-15(23)12-17(24)20(14)22)21-13(3)16-8-6-7-9-19(16)29-21/h6-10,12,18H,4-5,11H2,1-3H3
InChIKeyHSILKYCIYJOETJ-UHFFFAOYSA-N
XLogP7.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.89
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole
CID 24946587
2-[2-(6-chloro-2-fluoro-3-methylphenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
CID 24946404
2-[2-(3,4-dichlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
CID 24948039
2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
CID 24947480
2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene
CID 24946233
2-[1-diethoxyphosphoryl-2-(2-fluorophenyl)ethyl]-1-benzothiophene
CID 24946926
2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene
CID 24947850
methyl 2-[[1-(3-bromo-1-benzothiophen-2-yl)-2-(3,4-difluorophenyl)ethyl]-(2-methoxy-2-oxoethoxy)phosphoryl]oxyacetate
CID 87146873
magnesium;2-[2-(3,4-difluorophenyl)-1-[ethoxy(2-methylpropyl)phosphoryl]ethyl]-3-methyl-1-benzothiophene;ethoxy-(2-methylpropyl)-oxophosphanium;2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-3-methyl-1-benzothiophene;2-methanidylpropane;bromide
CID 159657627
4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43766577
4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 63477540
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene (CID 24948231) is 2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene is CCOP(=O)(OCC)C(Cc1cc(F)cc(F)c1Cl)c1sc2ccccc2c1C.
What is the InChIKey of 2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene?
The InChIKey is HSILKYCIYJOETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2O3PS/c1-4-26-28(25,27-5-2)18(11-14-10-15(23)12-17(24)20(14)22)21-13(3)16-8-6-7-9-19(16)29-21/h6-10,12,18H,4-5,11H2,1-3H3.
What are the key properties of 2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene?
2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene has a molecular weight of 458.89 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene is sourced from PubChem (CID 24948231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).