5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane

C41H44N2O8S2 — CID 157370285

IUPAC5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane
SMILESC.CCc1ccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.CCc1ccc([C@@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1
InChIInChI=1S/C20H21NO4S.C20H19NO4S.CH4/c2*1-2-13-5-8-16(21-11-13)18(23)12-25-15-6-3-14(4-7-15)9-19-17(22)10-20(24)26-19;/h3-8,11,18-19,23H,2,9-10,12H2,1H3;3-8,11,19H,2,9-10,12H2,1H3;1H4/t18-,19?;;/m0../s1
InChIKeyBJRIMJHEECDMEJ-XMWICJOTSA-N
MW756.94 g/mol
LogP6.59
Rot. Bonds14

About 5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane

5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane (PubChem CID 157370285) has the molecular formula C41H44N2O8S2 and a molecular weight of 756.94 g/mol. Its IUPAC name is 5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane.

Molecular Properties

Compound Name5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane
PubChem CID157370285
Molecular FormulaC41H44N2O8S2
Molecular Weight756.94 g/mol
Exact Mass756.25
IUPAC Name5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane
SMILESC.CCc1ccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.CCc1ccc([C@@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1
InChIInChI=1S/C20H21NO4S.C20H19NO4S.CH4/c2*1-2-13-5-8-16(21-11-13)18(23)12-25-15-6-3-14(4-7-15)9-19-17(22)10-20(24)26-19;/h3-8,11,18-19,23H,2,9-10,12H2,1H3;3-8,11,19H,2,9-10,12H2,1H3;1H4/t18-,19?;;/m0../s1
InChIKeyBJRIMJHEECDMEJ-XMWICJOTSA-N
XLogP6.59
TPSA149.82 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.94
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione
CID 71100652
5-[[4-[2-(5-Ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100653
5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100655
5-[[4-[2-(5-Ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione
CID 71100658
[1-(5-Ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate
CID 71100659
5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100661
5-[[4-[2-(5-Ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100665
[2-[4-[(3,5-Dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate
CID 71100666
5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione
CID 71100669
5-[[4-[2-(5-Ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione
CID 71100672
5-[[4-[2-(5-Methoxy-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71105299
[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate
CID 117891809

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane?
The IUPAC name of 5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane (CID 157370285) is 5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane.
What is the SMILES notation for 5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane?
The canonical SMILES for 5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane is C.CCc1ccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.CCc1ccc([C@@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.
What is the InChIKey of 5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane?
The InChIKey is BJRIMJHEECDMEJ-XMWICJOTSA-N. The full InChI is InChI=1S/C20H21NO4S.C20H19NO4S.CH4/c2*1-2-13-5-8-16(21-11-13)18(23)12-25-15-6-3-14(4-7-15)9-19-17(22)10-20(24)26-19;/h3-8,11,18-19,23H,2,9-10,12H2,1H3;3-8,11,19H,2,9-10,12H2,1H3;1H4/t18-,19?;;/m0../s1.
What are the key properties of 5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane?
5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane has a molecular weight of 756.94 g/mol, XLogP of 6.59, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane is sourced from PubChem (CID 157370285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).