[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate

C28H27NO5S — CID 71100659

IUPAC[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate
SMILESCCc1ccc(C(COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1
InChIInChI=1S/C28H27NO5S/c1-3-19-11-14-23(29-17-19)24(34-27(32)21-7-5-4-6-8-21)18-33-22-12-9-20(10-13-22)16-28(2)25(30)15-26(31)35-28/h4-14,17,24H,3,15-16,18H2,1-2H3
InChIKeyHBQVVPHBUOKSTC-UHFFFAOYSA-N
MW489.59 g/mol
LogP5.15
Rot. Bonds9

About [1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate

[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate (PubChem CID 71100659) has the molecular formula C28H27NO5S and a molecular weight of 489.59 g/mol. Its IUPAC name is [1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate.

Molecular Properties

Compound Name[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate
PubChem CID71100659
Molecular FormulaC28H27NO5S
Molecular Weight489.59 g/mol
Exact Mass489.16
IUPAC Name[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate
SMILESCCc1ccc(C(COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1
InChIInChI=1S/C28H27NO5S/c1-3-19-11-14-23(29-17-19)24(34-27(32)21-7-5-4-6-8-21)18-33-22-12-9-20(10-13-22)16-28(2)25(30)15-26(31)35-28/h4-14,17,24H,3,15-16,18H2,1-2H3
InChIKeyHBQVVPHBUOKSTC-UHFFFAOYSA-N
XLogP5.15
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate?
The IUPAC name of [1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate (CID 71100659) is [1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate.
What is the SMILES notation for [1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate?
The canonical SMILES for [1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate is CCc1ccc(C(COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.
What is the InChIKey of [1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate?
The InChIKey is HBQVVPHBUOKSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5S/c1-3-19-11-14-23(29-17-19)24(34-27(32)21-7-5-4-6-8-21)18-33-22-12-9-20(10-13-22)16-28(2)25(30)15-26(31)35-28/h4-14,17,24H,3,15-16,18H2,1-2H3.
What are the key properties of [1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate?
[1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate has a molecular weight of 489.59 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate is sourced from PubChem (CID 71100659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).