[3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate

C25H28O3S — CID 159919127

IUPAC[3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)COc1ccc2cc(-c3ccccc3CC)sc2c1
InChIInChI=1S/C25H28O3S/c1-6-18-9-7-8-10-21(18)23-13-19-11-12-20(14-22(19)29-23)27-15-25(4,5)16-28-24(26)17(2)3/h7-14H,2,6,15-16H2,1,3-5H3
InChIKeySISKYMHIUKAXSB-UHFFFAOYSA-N
MW408.56 g/mol
LogP6.66
Rot. Bonds8

About [3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate

[3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate (PubChem CID 159919127) has the molecular formula C25H28O3S and a molecular weight of 408.56 g/mol. Its IUPAC name is [3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
PubChem CID159919127
Molecular FormulaC25H28O3S
Molecular Weight408.56 g/mol
Exact Mass408.18
IUPAC Name[3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)COc1ccc2cc(-c3ccccc3CC)sc2c1
InChIInChI=1S/C25H28O3S/c1-6-18-9-7-8-10-21(18)23-13-19-11-12-20(14-22(19)29-23)27-15-25(4,5)16-28-24(26)17(2)3/h7-14H,2,6,15-16H2,1,3-5H3
InChIKeySISKYMHIUKAXSB-UHFFFAOYSA-N
XLogP6.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146391161
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
CID 158720889
[8-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate
CID 146391108
[2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 155266358
[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 159919128
[4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate
CID 155236273
[5-[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153306096
[8-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] 2-methylprop-2-enoate;[8-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-3,3,4,4,5,5,6,6-octafluorooctyl] prop-2-enoate;[3-[[1,1-difluoro-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate;[3-[[1,1-difluoro-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate;[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate;[3-[[3-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate;[3-[[3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate;[3-[[3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
CID 158221944
[5-[1,3-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]propan-2-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 146412119
[3-[[2-(4-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 146390939
[5-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-2,2,3,3,4,4-hexafluoropentyl] 2-methylprop-2-enoate
CID 153454792
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate (CID 159919127) is [3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(C)COc1ccc2cc(-c3ccccc3CC)sc2c1.
What is the InChIKey of [3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
The InChIKey is SISKYMHIUKAXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3S/c1-6-18-9-7-8-10-21(18)23-13-19-11-12-20(14-22(19)29-23)27-15-25(4,5)16-28-24(26)17(2)3/h7-14H,2,6,15-16H2,1,3-5H3.
What are the key properties of [3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
[3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate has a molecular weight of 408.56 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 159919127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).