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

C26H28F3NO3S — CID 146390565

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

[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] 2-methylprop-2-enoate (PubChem CID 146390565) 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-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] 2-methylprop-2-enoate
• PubChem CID: 146390565
• Molecular Formula: C26H28F3NO3S
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.17
• IUPAC Name: [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(C)(CSc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1)C(F)(F)F
• InChI: InChI=1S/C26H28F3NO3S/c1-6-18-9-11-20(21(7-2)30-18)23-12-17-8-10-19(13-22(17)33-23)34-15-25(5,26(27,28)29)14-32-24(31)16(3)4/h8-13H,3,6-7,14-15H2,1-2,4-5H3
• InChIKey: PFAXYUVOTADHDE-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 52.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] 2-methylprop-2-enoate (CID 146390565) is [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] 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-trifluoro-2-methylpropyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(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-trifluoro-2-methylpropyl] 2-methylprop-2-enoate?

The InChIKey is PFAXYUVOTADHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO3S/c1-6-18-9-11-20(21(7-2)30-18)23-12-17-8-10-19(13-22(17)33-23)34-15-25(5,26(27,28)29)14-32-24(31)16(3)4/h8-13H,3,6-7,14-15H2,1-2,4-5H3.

What are the key properties of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] 2-methylprop-2-enoate?

[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] 2-methylprop-2-enoate has a molecular weight of 491.58 g/mol, XLogP of 7.40, 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-trifluoro-2-methylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).