[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate

C25H29NO3S — CID 159919128

IUPAC[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)COc1ccc2cc(-c3ccc(CC)nc3CC)sc2c1
InChIInChI=1S/C25H29NO3S/c1-6-19-9-11-21(22(7-2)26-19)24-12-18-8-10-20(13-23(18)30-24)28-14-17(5)15-29-25(27)16(3)4/h8-13,17H,3,6-7,14-15H2,1-2,4-5H3
InChIKeyROKGIHHSARUEHZ-UHFFFAOYSA-N
MW423.58 g/mol
LogP6.22
Rot. Bonds9

About [3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate

[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate (PubChem CID 159919128) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is [3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
PubChem CID159919128
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)COc1ccc2cc(-c3ccc(CC)nc3CC)sc2c1
InChIInChI=1S/C25H29NO3S/c1-6-19-9-11-21(22(7-2)26-19)24-12-18-8-10-20(13-23(18)30-24)28-14-17(5)15-29-25(27)16(3)4/h8-13,17H,3,6-7,14-15H2,1-2,4-5H3
InChIKeyROKGIHHSARUEHZ-UHFFFAOYSA-N
XLogP6.22
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
CID 146391103
[3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
CID 159919127
[2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate
CID 157229196
[3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 146391442
[7-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146391161
(2-methyl-3-phenoxypropyl) 2-methylprop-2-enoate
CID 59969147
[3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate
CID 175051877
[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
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
CID 158720889
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate
CID 146390860
[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate
CID 155005012

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate (CID 159919128) is [3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)COc1ccc2cc(-c3ccc(CC)nc3CC)sc2c1.
What is the InChIKey of [3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate?
The InChIKey is ROKGIHHSARUEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-6-19-9-11-21(22(7-2)26-19)24-12-18-8-10-20(13-23(18)30-24)28-14-17(5)15-29-25(27)16(3)4/h8-13,17H,3,6-7,14-15H2,1-2,4-5H3.
What are the key properties of [3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate?
[3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate has a molecular weight of 423.58 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 159919128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).