5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione

C21H23NO4S — CID 71100652

IUPAC5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione
SMILESCCc1ccc([C@H](O)COc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1
InChIInChI=1S/C21H23NO4S/c1-3-14-6-9-17(22-12-14)18(23)13-26-16-7-4-15(5-8-16)11-21(2)19(24)10-20(25)27-21/h4-9,12,18,23H,3,10-11,13H2,1-2H3/t18-,21?/m1/s1
InChIKeyQMOAXBSWVRAWDD-ITUIMRKVSA-N
MW385.49 g/mol
LogP3.29
Rot. Bonds7

About 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione

5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione (PubChem CID 71100652) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione
PubChem CID71100652
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione
SMILESCCc1ccc([C@H](O)COc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1
InChIInChI=1S/C21H23NO4S/c1-3-14-6-9-17(22-12-14)18(23)13-26-16-7-4-15(5-8-16)11-21(2)19(24)10-20(25)27-21/h4-9,12,18,23H,3,10-11,13H2,1-2H3/t18-,21?/m1/s1
InChIKeyQMOAXBSWVRAWDD-ITUIMRKVSA-N
XLogP3.29
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
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-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione?
The IUPAC name of 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione (CID 71100652) is 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione.
What is the SMILES notation for 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione?
The canonical SMILES for 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione is CCc1ccc([C@H](O)COc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.
What is the InChIKey of 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione?
The InChIKey is QMOAXBSWVRAWDD-ITUIMRKVSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-14-6-9-17(22-12-14)18(23)13-26-16-7-4-15(5-8-16)11-21(2)19(24)10-20(25)27-21/h4-9,12,18,23H,3,10-11,13H2,1-2H3/t18-,21?/m1/s1.
What are the key properties of 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione?
5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione has a molecular weight of 385.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione is sourced from PubChem (CID 71100652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).