3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione

C12H13ClN2O2S — CID 2873310

IUPAC3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
SMILESNCCSC1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H13ClN2O2S/c13-8-2-1-3-9(6-8)15-11(16)7-10(12(15)17)18-5-4-14/h1-3,6,10H,4-5,7,14H2
InChIKeyUFQLMUNSFFZSNH-UHFFFAOYSA-N
MW284.77 g/mol
LogP1.66
Rot. Bonds4

About 3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione

3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione (PubChem CID 2873310) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
PubChem CID2873310
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
SMILESNCCSC1CC(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C12H13ClN2O2S/c13-8-2-1-3-9(6-8)15-11(16)7-10(12(15)17)18-5-4-14/h1-3,6,10H,4-5,7,14H2
InChIKeyUFQLMUNSFFZSNH-UHFFFAOYSA-N
XLogP1.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-Piperidinedione, 1-(3-chlorophenyl)-
CID 84888
N-(4-chlorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 581511
1-(3-Chlorophenyl)-3-thiomorpholin-4-ylpyrrolidine-2,5-dione
CID 2855815
N-(2-chlorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 2992022
S-2-(3-chlorophenylamino)-2-oxoethyl carbamothioate
CID 873501
3-[(2-Aminoethyl)thio]-1-(4-fluorophenyl)-2,5-pyrrolidinedione hydrochloride
CID 17369996
3-(2-Amino-ethylsulfanyl)-1-(3,4-dichloro-phenyl)-pyrrolidine-2,5-dione
CID 17385934
{[1-(3-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]thio}acetic acid
CID 2827720
N-(3,5-dichlorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 2978829
1-(4-Chloro-phenyl)-3-(4,5-dihydro-thiazol-2-ylsulfanyl)-pyrrolidine-2,5-dione
CID 3127100
N-(3-chloro-4-fluorophenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 3161809
(3R)-N-(3-chlorophenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 162659228

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione (CID 2873310) is 3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione is NCCSC1CC(=O)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is UFQLMUNSFFZSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-8-2-1-3-9(6-8)15-11(16)7-10(12(15)17)18-5-4-14/h1-3,6,10H,4-5,7,14H2.
What are the key properties of 3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 284.77 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2873310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).