1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one

C14H20N2O2S — CID 168708205

IUPAC1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one
SMILESCCN(CCO)c1ccc(N2CC(S)CC2=O)cc1
InChIInChI=1S/C14H20N2O2S/c1-2-15(7-8-17)11-3-5-12(6-4-11)16-10-13(19)9-14(16)18/h3-6,13,17,19H,2,7-10H2,1H3
InChIKeyZZVPEFJTYBPNPA-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.54
Rot. Bonds5

About 1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one

1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708205) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708205
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one
SMILESCCN(CCO)c1ccc(N2CC(S)CC2=O)cc1
InChIInChI=1S/C14H20N2O2S/c1-2-15(7-8-17)11-3-5-12(6-4-11)16-10-13(19)9-14(16)18/h3-6,13,17,19H,2,7-10H2,1H3
InChIKeyZZVPEFJTYBPNPA-UHFFFAOYSA-N
XLogP1.54
TPSA43.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(chloromethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one
CID 168507124
4-(aminomethyl)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidin-2-one
CID 168659279
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982
1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708183
N,N-dimethyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzamide
CID 168708331
N-(2-hydroxyethyl)-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzamide
CID 168709975
1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708079
1-(4-phenylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709962
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708506
1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168710420
1-[4-(diethylamino)phenyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 113189756
1-(4-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108787236

Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one (CID 168708205) is 1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one is CCN(CCO)c1ccc(N2CC(S)CC2=O)cc1.
What is the InChIKey of 1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is ZZVPEFJTYBPNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-15(7-8-17)11-3-5-12(6-4-11)16-10-13(19)9-14(16)18/h3-6,13,17,19H,2,7-10H2,1H3.
What are the key properties of 1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one?
1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 280.39 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).