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

C27H25NO5S — CID 71100666

IUPAC[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate
SMILESCCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1
InChIInChI=1S/C27H25NO5S/c1-2-18-10-13-22(28-16-18)24(33-27(31)20-6-4-3-5-7-20)17-32-21-11-8-19(9-12-21)14-25-23(29)15-26(30)34-25/h3-13,16,24-25H,2,14-15,17H2,1H3
InChIKeyNSUQLOGWKZLFLW-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.76
Rot. Bonds9

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

[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate (PubChem CID 71100666) has the molecular formula C27H25NO5S and a molecular weight of 475.57 g/mol. Its IUPAC name is [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate.

Molecular Properties

Compound Name[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate
PubChem CID71100666
Molecular FormulaC27H25NO5S
Molecular Weight475.57 g/mol
Exact Mass475.15
IUPAC Name[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate
SMILESCCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1
InChIInChI=1S/C27H25NO5S/c1-2-18-10-13-22(28-16-18)24(33-27(31)20-6-4-3-5-7-20)17-32-21-11-8-19(9-12-21)14-25-23(29)15-26(30)34-25/h3-13,16,24-25H,2,14-15,17H2,1H3
InChIKeyNSUQLOGWKZLFLW-UHFFFAOYSA-N
XLogP4.76
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.76
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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Related Compounds

[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate
CID 158340348
5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-(1-hydroxyethoxy)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 130308111
(2R,3S)-2,3-dibenzoyloxybutanedioic acid;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 50913271
5-[[4-[2-(2-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100604
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate
CID 71100701
[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate
CID 71100700
5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23651403
[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate
CID 123652058
[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate
CID 46911143
methyl 3-[4-[2-acetyloxy-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-2-bromopropanoate
CID 14546507
sodium 5-[[4-[2-(5-ethyl-2-pyridinyl)-3-hydroxypropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23325415
[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride
CID 53354230

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate?
The IUPAC name of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate (CID 71100666) is [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate.
What is the SMILES notation for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate?
The canonical SMILES for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate is CCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.
What is the InChIKey of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate?
The InChIKey is NSUQLOGWKZLFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5S/c1-2-18-10-13-22(28-16-18)24(33-27(31)20-6-4-3-5-7-20)17-32-21-11-8-19(9-12-21)14-25-23(29)15-26(30)34-25/h3-13,16,24-25H,2,14-15,17H2,1H3.
What are the key properties of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate?
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate has a molecular weight of 475.57 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate is sourced from PubChem (CID 71100666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).