1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one

C14H19NO4S — CID 168708638

IUPAC1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESCOc1cc(CCN2CC(S)CC2=O)cc(OC)c1O
InChIInChI=1S/C14H19NO4S/c1-18-11-5-9(6-12(19-2)14(11)17)3-4-15-8-10(20)7-13(15)16/h5-6,10,17,20H,3-4,7-8H2,1-2H3
InChIKeyJBWSVGSBUCUPJS-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.48
Rot. Bonds5

About 1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one

1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708638) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708638
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESCOc1cc(CCN2CC(S)CC2=O)cc(OC)c1O
InChIInChI=1S/C14H19NO4S/c1-18-11-5-9(6-12(19-2)14(11)17)3-4-15-8-10(20)7-13(15)16/h5-6,10,17,20H,3-4,7-8H2,1-2H3
InChIKeyJBWSVGSBUCUPJS-UHFFFAOYSA-N
XLogP1.48
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168702349
1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708660
1-[2-(3,5-difluorophenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709394
1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708082
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(1H-pyrrol-3-yl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168709391
1-(2-naphthalen-2-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709400
1-(2-hydroxyethyl)-4-sulfanylpyrrolidin-2-one
CID 168709345
4-sulfanyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 168709403
4-chloro-1-[2-(3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168687879
4-(aminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 52988220
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one
CID 168702309

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one (CID 168708638) is 1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one is COc1cc(CCN2CC(S)CC2=O)cc(OC)c1O.
What is the InChIKey of 1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is JBWSVGSBUCUPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-18-11-5-9(6-12(19-2)14(11)17)3-4-15-8-10(20)7-13(15)16/h5-6,10,17,20H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one?
1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 297.38 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).