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

C25H26F3NO3S — CID 146390624

IUPAC[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccc(CC)nc3CC)sc2c1)CC(F)(F)F
InChIInChI=1S/C25H26F3NO3S/c1-4-18-8-10-20(21(5-2)29-18)23-11-17-7-9-19(12-22(17)33-23)31-14-16(13-25(26,27)28)15-32-24(30)6-3/h6-12,16H,3-5,13-15H2,1-2H3
InChIKeyCWOIQQVSRRNNCG-UHFFFAOYSA-N
MW477.55 g/mol
LogP6.76
Rot. Bonds10

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

[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate (PubChem CID 146390624) 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-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
PubChem CID146390624
Molecular FormulaC25H26F3NO3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccc(CC)nc3CC)sc2c1)CC(F)(F)F
InChIInChI=1S/C25H26F3NO3S/c1-4-18-8-10-20(21(5-2)29-18)23-11-17-7-9-19(12-22(17)33-23)31-14-16(13-25(26,27)28)15-32-24(30)6-3/h6-12,16H,3-5,13-15H2,1-2H3
InChIKeyCWOIQQVSRRNNCG-UHFFFAOYSA-N
XLogP6.76
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 56.76
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-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate?
The IUPAC name of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate (CID 146390624) is [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate.
What is the SMILES notation for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate?
The canonical SMILES for [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate is C=CC(=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] prop-2-enoate?
The InChIKey is CWOIQQVSRRNNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3S/c1-4-18-8-10-20(21(5-2)29-18)23-11-17-7-9-19(12-22(17)33-23)31-14-16(13-25(26,27)28)15-32-24(30)6-3/h6-12,16H,3-5,13-15H2,1-2H3.
What are the key properties of [2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate?
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate has a molecular weight of 477.55 g/mol, XLogP of 6.76, 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] prop-2-enoate is sourced from PubChem (CID 146390624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).