[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate

C26H28F3NO3S — CID 146390620

IUPAC[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CC)nc3CC)sc2c1)CC(F)(F)F
InChIInChI=1S/C26H28F3NO3S/c1-5-19-8-10-21(22(6-2)30-19)24-11-18-7-9-20(12-23(18)34-24)32-14-17(13-26(27,28)29)15-33-25(31)16(3)4/h7-12,17H,3,5-6,13-15H2,1-2,4H3
InChIKeyZTFSXRUQBKARSZ-UHFFFAOYSA-N
MW491.58 g/mol
LogP7.15
Rot. Bonds10

About [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate

[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate (PubChem CID 146390620) has the molecular formula C26H28F3NO3S and a molecular weight of 491.58 g/mol. Its IUPAC name is [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
PubChem CID146390620
Molecular FormulaC26H28F3NO3S
Molecular Weight491.58 g/mol
Exact Mass491.17
IUPAC Name[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CC)nc3CC)sc2c1)CC(F)(F)F
InChIInChI=1S/C26H28F3NO3S/c1-5-19-8-10-21(22(6-2)30-19)24-11-18-7-9-20(12-23(18)34-24)32-14-17(13-26(27,28)29)15-33-25(31)16(3)4/h7-12,17H,3,5-6,13-15H2,1-2,4H3
InChIKeyZTFSXRUQBKARSZ-UHFFFAOYSA-N
XLogP7.15
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate (CID 146390620) is [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CC)nc3CC)sc2c1)CC(F)(F)F.
What is the InChIKey of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate?
The InChIKey is ZTFSXRUQBKARSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO3S/c1-5-19-8-10-21(22(6-2)30-19)24-11-18-7-9-20(12-23(18)34-24)32-14-17(13-26(27,28)29)15-33-25(31)16(3)4/h7-12,17H,3,5-6,13-15H2,1-2,4H3.
What are the key properties of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate?
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate has a molecular weight of 491.58 g/mol, XLogP of 7.15, 10 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-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).