2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene

C21H24ClO3PS — CID 24947480

IUPAC2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1cccc(Cl)c1)c1sc2ccccc2c1C
InChIInChI=1S/C21H24ClO3PS/c1-4-24-26(23,25-5-2)19(14-16-9-8-10-17(22)13-16)21-15(3)18-11-6-7-12-20(18)27-21/h6-13,19H,4-5,14H2,1-3H3
InChIKeyVYCSXGOXFKKRTJ-UHFFFAOYSA-N
MW422.91 g/mol
LogP7.41
Rot. Bonds8

About 2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene

2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene (PubChem CID 24947480) has the molecular formula C21H24ClO3PS and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
PubChem CID24947480
Molecular FormulaC21H24ClO3PS
Molecular Weight422.91 g/mol
Exact Mass422.09
IUPAC Name2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1cccc(Cl)c1)c1sc2ccccc2c1C
InChIInChI=1S/C21H24ClO3PS/c1-4-24-26(23,25-5-2)19(14-16-9-8-10-17(22)13-16)21-15(3)18-11-6-7-12-20(18)27-21/h6-13,19H,4-5,14H2,1-3H3
InChIKeyVYCSXGOXFKKRTJ-UHFFFAOYSA-N
XLogP7.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 57.41
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-[2-(3,4-dichlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
CID 24948039
2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene
CID 24946233
2-[2-(2-chloro-3,5-difluorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
CID 24948231
2-[2-(6-chloro-2-fluoro-3-methylphenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene
CID 24946404
4-[2-diethoxyphosphoryl-2-(3-methyl-1-benzothiophen-2-yl)ethyl]-6-fluoro-1,3-benzodioxole
CID 24946587
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
1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene
CID 54291989
2-[bis(2-methylpropoxy)phosphoryl-[(3,4-difluorophenyl)methoxy]methyl]-3-methyl-1-benzothiophene
CID 24947850
CID 159715557
CID 159715557
1-chloro-3-(3-chloro-2-ethylbutyl)benzene
CID 63460008
1-chloro-3-(2-chloro-2-phenylethyl)benzene
CID 4737542

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene (CID 24947480) is 2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene is CCOP(=O)(OCC)C(Cc1cccc(Cl)c1)c1sc2ccccc2c1C.
What is the InChIKey of 2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene?
The InChIKey is VYCSXGOXFKKRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClO3PS/c1-4-24-26(23,25-5-2)19(14-16-9-8-10-17(22)13-16)21-15(3)18-11-6-7-12-20(18)27-21/h6-13,19H,4-5,14H2,1-3H3.
What are the key properties of 2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene?
2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene has a molecular weight of 422.91 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-1-diethoxyphosphorylethyl]-3-methyl-1-benzothiophene is sourced from PubChem (CID 24947480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).