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

C20H19NO4S — CID 71100665

IUPAC5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESCCc1ccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1
InChIInChI=1S/C20H19NO4S/c1-2-13-5-8-16(21-11-13)18(23)12-25-15-6-3-14(4-7-15)9-19-17(22)10-20(24)26-19/h3-8,11,19H,2,9-10,12H2,1H3
InChIKeyDLEAKYXGYVLCJB-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.05
Rot. Bonds7

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

5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione (PubChem CID 71100665) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
PubChem CID71100665
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESCCc1ccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1
InChIInChI=1S/C20H19NO4S/c1-2-13-5-8-16(21-11-13)18(23)12-25-15-6-3-14(4-7-15)9-19-17(22)10-20(24)26-19/h3-8,11,19H,2,9-10,12H2,1H3
InChIKeyDLEAKYXGYVLCJB-UHFFFAOYSA-N
XLogP3.05
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?
The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione (CID 71100665) is 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?
The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione is CCc1ccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.
What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?
The InChIKey is DLEAKYXGYVLCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-2-13-5-8-16(21-11-13)18(23)12-25-15-6-3-14(4-7-15)9-19-17(22)10-20(24)26-19/h3-8,11,19H,2,9-10,12H2,1H3.
What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione has a molecular weight of 369.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione is sourced from PubChem (CID 71100665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).