[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate

C22H20F3NO3S — CID 146390569

IUPAC[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(CSc1ccc2cc(-c3cccnc3)oc2c1)C(F)(F)F
InChIInChI=1S/C22H20F3NO3S/c1-14(2)20(27)28-12-21(3,22(23,24)25)13-30-17-7-6-15-9-18(29-19(15)10-17)16-5-4-8-26-11-16/h4-11H,1,12-13H2,2-3H3
InChIKeyWDBKPUUKKQDDLW-UHFFFAOYSA-N
MW435.47 g/mol
LogP6.27
Rot. Bonds7

About [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate

[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate (PubChem CID 146390569) has the molecular formula C22H20F3NO3S and a molecular weight of 435.47 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate
PubChem CID146390569
Molecular FormulaC22H20F3NO3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Name[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(CSc1ccc2cc(-c3cccnc3)oc2c1)C(F)(F)F
InChIInChI=1S/C22H20F3NO3S/c1-14(2)20(27)28-12-21(3,22(23,24)25)13-30-17-7-6-15-9-18(29-19(15)10-17)16-5-4-8-26-11-16/h4-11H,1,12-13H2,2-3H3
InChIKeyWDBKPUUKKQDDLW-UHFFFAOYSA-N
XLogP6.27
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 56.27
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

[2-(1-Benzofuran-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2336404
Ethyl 6-pyridin-4-yloxy-1-benzothiophene-2-carboxylate
CID 137647400
4-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583654
2-[3-(Trifluoromethyl)phenyl]-4-methylsulfanylfuro[3,2-c]pyridine
CID 129734050
2-[3-(Trifluoromethylsulfanyl)dibenzofuran-4-yl]pyridine
CID 132608407
3-[3-(Trifluoromethyl)-1-benzofuran-2-yl]pyridine
CID 164668560
2-[2-(1-Benzofuran-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 2810503
Ethyl 2-[2-methyl-4-[[2-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-yl]methylsulfanyl]phenoxy]acetate
CID 21986326
[3-(Trifluoromethyl)phenyl] 3-oxo-3-pyridin-3-yl-2-thiophen-2-ylpropanoate
CID 60056952
Ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67185003
Ethyl 3-[2-([[4-(trifluoromethyl)pyridin-2-yl]oxy]methyl)-1-benzothiophen-7-yl]benzoate
CID 67186232
[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] pyridine-3-carboxylate
CID 71100614

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate (CID 146390569) is [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(CSc1ccc2cc(-c3cccnc3)oc2c1)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate?
The InChIKey is WDBKPUUKKQDDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3S/c1-14(2)20(27)28-12-21(3,22(23,24)25)13-30-17-7-6-15-9-18(29-19(15)10-17)16-5-4-8-26-11-16/h4-11H,1,12-13H2,2-3H3.
What are the key properties of [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate?
[3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate has a molecular weight of 435.47 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-methyl-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).