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

C20H21NO4S — CID 71100655

IUPAC5-[[4-[(2R)-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?/m0/s1
InChIKeyUPRNLWJIXMECOA-OYKVQYDMSA-N
MW371.46 g/mol
LogP2.90
Rot. Bonds7

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

5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione (PubChem CID 71100655) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
PubChem CID71100655
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name5-[[4-[(2R)-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?/m0/s1
InChIKeyUPRNLWJIXMECOA-OYKVQYDMSA-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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Related Compounds

Pioglitazone
CID 4829
Pioglitazone Hydrochloride
CID 60560
Leriglitazone
CID 4147757
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(pyridin-2-ylmethoxy)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 57894115
Pioglitazone, (S)-
CID 29010893
5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23651402
5-(4-(2-(5-Ethylpyridin-2-yl)-2-hydroxyethoxy)benzyl)thiazolidine-2,4-dione
CID 9864268
Deuteropioglitazone, (5R)-
CID 49835993
5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 23651403
N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(pyridin-2-ylmethoxy)phenyl]butanamide
CID 51355579
N-hydroxy-2-methyl-4-[4-[(3-methyl-2-pyridinyl)methoxy]phenyl]-2-methylsulfonylbutanamide
CID 91663412
Pioglitazone, (R)-
CID 29010894

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?
The IUPAC name of 5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione (CID 71100655) is 5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione.
What is the SMILES notation for 5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione?
The canonical SMILES for 5-[[4-[(2R)-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-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione?
The InChIKey is UPRNLWJIXMECOA-OYKVQYDMSA-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?/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-[(2R)-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-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione is sourced from PubChem (CID 71100655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).