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

C20H21NO4S — CID 71100661

IUPAC5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESCCc1ccc([C@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1
InChIInChI=1S/C20H21NO4S/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/h3-8,11,18-19,23H,2,9-10,12H2,1H3/t18-,19?/m1/s1
InChIKeyUPRNLWJIXMECOA-MRTLOADZSA-N
MW371.46 g/mol
LogP2.90
Rot. Bonds7

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

5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione (PubChem CID 71100661) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
PubChem CID71100661
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESCCc1ccc([C@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1
InChIInChI=1S/C20H21NO4S/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/h3-8,11,18-19,23H,2,9-10,12H2,1H3/t18-,19?/m1/s1
InChIKeyUPRNLWJIXMECOA-MRTLOADZSA-N
XLogP2.90
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.90
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]thiolane-2,4-dione?
The IUPAC name of 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione (CID 71100661) is 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione.
What is the SMILES notation for 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione?
The canonical SMILES for 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione is CCc1ccc([C@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.
What is the InChIKey of 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione?
The InChIKey is UPRNLWJIXMECOA-MRTLOADZSA-N. The full InChI is InChI=1S/C20H21NO4S/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/h3-8,11,18-19,23H,2,9-10,12H2,1H3/t18-,19?/m1/s1.
What are the key properties of 5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione?
5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione has a molecular weight of 371.46 g/mol, XLogP of 2.90, 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]thiolane-2,4-dione is sourced from PubChem (CID 71100661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).