[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate

C27H33NO3S — CID 166777177

IUPAC[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CC(C)Sc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1
InChIInChI=1S/C27H33NO3S/c1-8-20-11-13-22(23(9-2)28-20)25-14-19-10-12-21(15-24(19)30-25)32-18(5)16-27(6,7)31-26(29)17(3)4/h10-15,18H,3,8-9,16H2,1-2,4-7H3
InChIKeyFGGAWOJJRFLHSI-UHFFFAOYSA-N
MW451.63 g/mol
LogP7.39
Rot. Bonds9

About [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate

[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate (PubChem CID 166777177) has the molecular formula C27H33NO3S and a molecular weight of 451.63 g/mol. Its IUPAC name is [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate
PubChem CID166777177
Molecular FormulaC27H33NO3S
Molecular Weight451.63 g/mol
Exact Mass451.22
IUPAC Name[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CC(C)Sc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1
InChIInChI=1S/C27H33NO3S/c1-8-20-11-13-22(23(9-2)28-20)25-14-19-10-12-21(15-24(19)30-25)32-18(5)16-27(6,7)31-26(29)17(3)4/h10-15,18H,3,8-9,16H2,1-2,4-7H3
InChIKeyFGGAWOJJRFLHSI-UHFFFAOYSA-N
XLogP7.39
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 57.39
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 [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate (CID 166777177) is [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)CC(C)Sc1ccc2cc(-c3ccc(CC)nc3CC)oc2c1.
What is the InChIKey of [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is FGGAWOJJRFLHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3S/c1-8-20-11-13-22(23(9-2)28-20)25-14-19-10-12-21(15-24(19)30-25)32-18(5)16-27(6,7)31-26(29)17(3)4/h10-15,18H,3,8-9,16H2,1-2,4-7H3.
What are the key properties of [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate?
[4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 451.63 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]sulfanyl]-2-methylpentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 166777177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).