[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate

C27H33NO3S — CID 166777177

IUPAC[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CC(C)Sc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1
InChIInChI=1S/C27H33NO3S/c1-8-20-11-13-22(23(9-2)28-20)25-14-19-10-12-21(15-24(19)30-25)32-18(5)16-27(6,7)31-26(29)17(3)4/h10-15,18H,3,8-9,16H2,1-2,4-7H3
InChIKeyFGGAWOJJRFLHSI-UHFFFAOYSA-N
MW451.63 g/mol
LogP7.39
Rot. Bonds9

About [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate

[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate (PubChem CID 166777177) has the molecular formula C27H33NO3S and a molecular weight of 451.63 g/mol. Its IUPAC name is [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate
PubChem CID166777177
Molecular FormulaC27H33NO3S
Molecular Weight451.63 g/mol
Exact Mass451.22
IUPAC Name[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CC(C)Sc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1
InChIInChI=1S/C27H33NO3S/c1-8-20-11-13-22(23(9-2)28-20)25-14-19-10-12-21(15-24(19)30-25)32-18(5)16-27(6,7)31-26(29)17(3)4/h10-15,18H,3,8-9,16H2,1-2,4-7H3
InChIKeyFGGAWOJJRFLHSI-UHFFFAOYSA-N
XLogP7.39
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-methyl-5-[(E)-3-thiophen-2-ylprop-2-enoyl]-2-pyridinyl]chromen-2-one
CID 171933679
Ethyl(6-((2,6-dimethylpyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetate
CID 118667000
[2-[[2-(2,6-Diethylpyridin-3-yl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] 2-methylprop-2-enoate
CID 146390565
[3,3,3-Trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate
CID 146390569
[2-[[2-(2,6-Diethylpyridin-3-yl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] prop-2-enoate
CID 146390571
[3,3,3-Trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate
CID 146390572
[3-[[3-[[2-(2,6-Diethylpyridin-3-yl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
CID 146390605
[3-[[1,1-Difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] prop-2-enoate
CID 146390607
[3-[[1,1-Difluoro-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 146390608
[3-[[3-[[2-(2,6-Diethylpyridin-3-yl)-1-benzofuran-6-yl]sulfanyl]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 146390609
[4,4-Difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] 2-methylprop-2-enoate
CID 146390715
[7-[[2-(2,6-Diethylpyridin-3-yl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
CID 146390716

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate (CID 166777177) is [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)CC(C)Sc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1.
What is the InChIKey of [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is FGGAWOJJRFLHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3S/c1-8-20-11-13-22(23(9-2)28-20)25-14-19-10-12-21(15-24(19)30-25)32-18(5)16-27(6,7)31-26(29)17(3)4/h10-15,18H,3,8-9,16H2,1-2,4-7H3.
What are the key properties of [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate?
[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 451.63 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 166777177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).