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

C25H26F3NO3S — CID 146390571

IUPAC[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(CSc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1)C(F)(F)F
InChIInChI=1S/C25H26F3NO3S/c1-5-17-9-11-19(20(6-2)29-17)22-12-16-8-10-18(13-21(16)32-22)33-15-24(4,25(26,27)28)14-31-23(30)7-3/h7-13H,3,5-6,14-15H2,1-2,4H3
InChIKeyDXVQBGLMIDPSGM-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-trifluoro-2-methylpropyl] prop-2-enoate

[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] prop-2-enoate (PubChem CID 146390571) 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-trifluoro-2-methylpropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] prop-2-enoate
PubChem CID146390571
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-trifluoro-2-methylpropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(CSc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1)C(F)(F)F
InChIInChI=1S/C25H26F3NO3S/c1-5-17-9-11-19(20(6-2)29-17)22-12-16-8-10-18(13-21(16)32-22)33-15-24(4,25(26,27)28)14-31-23(30)7-3/h7-13H,3,5-6,14-15H2,1-2,4H3
InChIKeyDXVQBGLMIDPSGM-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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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] prop-2-enoate?
The IUPAC name of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] prop-2-enoate (CID 146390571) is [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] prop-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] prop-2-enoate?
The canonical SMILES for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] prop-2-enoate is C=CC(=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] prop-2-enoate?
The InChIKey is DXVQBGLMIDPSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3S/c1-5-17-9-11-19(20(6-2)29-17)22-12-16-8-10-18(13-21(16)32-22)33-15-24(4,25(26,27)28)14-31-23(30)7-3/h7-13H,3,5-6,14-15H2,1-2,4H3.
What are the key properties of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] prop-2-enoate?
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanylmethyl]-3,3,3-trifluoro-2-methylpropyl] prop-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-trifluoro-2-methylpropyl] prop-2-enoate is sourced from PubChem (CID 146390571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).