1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione

C15H19N3O3S — CID 131703872

IUPAC1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione
SMILESCCN1CCN(C(=O)N2CCC(c3ccsc3)C2)C(=O)C1=O
InChIInChI=1S/C15H19N3O3S/c1-2-16-6-7-18(14(20)13(16)19)15(21)17-5-3-11(9-17)12-4-8-22-10-12/h4,8,10-11H,2-3,5-7,9H2,1H3
InChIKeyKWWPVCHOVQDPQS-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.35
Rot. Bonds2

About 1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione

1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione (PubChem CID 131703872) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione
PubChem CID131703872
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione
SMILESCCN1CCN(C(=O)N2CCC(c3ccsc3)C2)C(=O)C1=O
InChIInChI=1S/C15H19N3O3S/c1-2-16-6-7-18(14(20)13(16)19)15(21)17-5-3-11(9-17)12-4-8-22-10-12/h4,8,10-11H,2-3,5-7,9H2,1H3
InChIKeyKWWPVCHOVQDPQS-UHFFFAOYSA-N
XLogP1.35
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione
CID 100719629
4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)benzonitrile
CID 131703865
1-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidine-1-carbonyl]-4-ethylpiperazine-2,3-dione
CID 129355975
(3-methoxy-1-methylpyrazol-4-yl)-(3-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 131703866
1-ethyl-4-(3-pyrazin-2-yloxypyrrolidine-1-carbonyl)piperazine-2,3-dione
CID 90636347
N-(oxan-4-yl)-3-thiophen-3-ylpyrrolidine-1-carboxamide
CID 131702845
1-ethyl-4-[3-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]piperazine-2,3-dione
CID 122261053
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidine-1-carbonyl]-4-ethylpiperazine-2,3-dione
CID 122243521
tert-butyl 4-thiophen-3-ylpiperidine-1-carboxylate
CID 53426264
N-cycloheptyl-4-thiophen-3-ylpiperidine-1-carboxamide
CID 90522920
(2-ethylsulfanylphenyl)-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 71786986
1-ethyl-4-[2-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 97268997

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione (CID 131703872) is 1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione is CCN1CCN(C(=O)N2CCC(c3ccsc3)C2)C(=O)C1=O.
What is the InChIKey of 1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione?
The InChIKey is KWWPVCHOVQDPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-2-16-6-7-18(14(20)13(16)19)15(21)17-5-3-11(9-17)12-4-8-22-10-12/h4,8,10-11H,2-3,5-7,9H2,1H3.
What are the key properties of 1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione?
1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione has a molecular weight of 321.40 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3-thiophen-3-ylpyrrolidine-1-carbonyl)piperazine-2,3-dione is sourced from PubChem (CID 131703872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).