[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate

C25H26F3NO3S — CID 146390860

IUPAC[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CSc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1)C(F)(F)F
InChIInChI=1S/C25H26F3NO3S/c1-5-18-8-10-20(21(6-2)29-18)23-11-16-7-9-19(12-22(16)32-23)33-14-17(25(26,27)28)13-31-24(30)15(3)4/h7-12,17H,3,5-6,13-14H2,1-2,4H3
InChIKeyLIBDPHGJVWSMHK-UHFFFAOYSA-N
MW477.55 g/mol
LogP7.01
Rot. Bonds9

About [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate

[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate (PubChem CID 146390860) has the molecular formula C25H26F3NO3S and a molecular weight of 477.55 g/mol. Its IUPAC name is [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate
PubChem CID146390860
Molecular FormulaC25H26F3NO3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CSc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1)C(F)(F)F
InChIInChI=1S/C25H26F3NO3S/c1-5-18-8-10-20(21(6-2)29-18)23-11-16-7-9-19(12-22(16)32-23)33-14-17(25(26,27)28)13-31-24(30)15(3)4/h7-12,17H,3,5-6,13-14H2,1-2,4H3
InChIKeyLIBDPHGJVWSMHK-UHFFFAOYSA-N
XLogP7.01
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 57.01
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

[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate
CID 146390672
[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate
CID 166777177
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate
CID 146390865
[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]propyl] 2-methylprop-2-enoate
CID 155004993
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate
CID 146390920
[3,3,3-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] prop-2-enoate
CID 146390863
[3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 155265558
[7-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
CID 162608927
[2,2-dimethyl-3-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]propyl] 2-methylprop-2-enoate
CID 146391454
[2-[[[1,1-difluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 2-methylprop-2-enoate
CID 146390758
[3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 155262358
[4-[[2-(4,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxy]-2,4-dimethylpentan-2-yl] 2-methylprop-2-enoate
CID 166777155

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate (CID 146390860) is [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CSc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1)C(F)(F)F.
What is the InChIKey of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate?
The InChIKey is LIBDPHGJVWSMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3S/c1-5-18-8-10-20(21(6-2)29-18)23-11-16-7-9-19(12-22(16)32-23)33-14-17(25(26,27)28)13-31-24(30)15(3)4/h7-12,17H,3,5-6,13-14H2,1-2,4H3.
What are the key properties of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate?
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate has a molecular weight of 477.55 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).