3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione

C12H13N3O4S — CID 43827047

IUPAC3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESNCCSC1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C12H13N3O4S/c13-5-6-20-10-7-11(16)14(12(10)17)8-1-3-9(4-2-8)15(18)19/h1-4,10H,5-7,13H2
InChIKeyPLKAWGUZKRINFT-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.92
Rot. Bonds5

About 3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione

3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 43827047) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID43827047
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESNCCSC1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C12H13N3O4S/c13-5-6-20-10-7-11(16)14(12(10)17)8-1-3-9(4-2-8)15(18)19/h1-4,10H,5-7,13H2
InChIKeyPLKAWGUZKRINFT-UHFFFAOYSA-N
XLogP0.92
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione 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

3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 66525521
(3R)-3-(4-chlorophenyl)sulfanyl-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7104101
3-amino-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 3749980
3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride
CID 653629
4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 43860663
2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7116153
3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 132966697
4-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43860654
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate
CID 6925384
(3R)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7065779
(3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7065781
3-[[5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 18870787

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione (CID 43827047) is 3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione is NCCSC1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is PLKAWGUZKRINFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c13-5-6-20-10-7-11(16)14(12(10)17)8-1-3-9(4-2-8)15(18)19/h1-4,10H,5-7,13H2.
What are the key properties of 3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 295.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 43827047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).