3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide

C13H14N2O3S — CID 170751707

IUPAC3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(N2C(=O)CC(S)C2=O)c1
InChIInChI=1S/C13H14N2O3S/c1-2-14-12(17)8-4-3-5-9(6-8)15-11(16)7-10(19)13(15)18/h3-6,10,19H,2,7H2,1H3,(H,14,17)
InChIKeyQYJHNLBUEUTYDK-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.00
Rot. Bonds3

About 3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide

3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide (PubChem CID 170751707) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide.

Molecular Properties

Compound Name3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide
PubChem CID170751707
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(N2C(=O)CC(S)C2=O)c1
InChIInChI=1S/C13H14N2O3S/c1-2-14-12(17)8-4-3-5-9(6-8)15-11(16)7-10(19)13(15)18/h3-6,10,19H,2,7H2,1H3,(H,14,17)
InChIKeyQYJHNLBUEUTYDK-UHFFFAOYSA-N
XLogP1.00
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
3-(2,5-dioxopyrrolidin-1-yl)-N-octylbenzamide
CID 125135751
(3S)-N-[[3-(ethylcarbamoyl)phenyl]methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 51950357
N-ethyl-3-hydroxybenzamide
CID 13175248
N-[[4-(ethylcarbamoyl)phenyl]methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 86990016
2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 65345446
3-(2,5-dioxopyrrolidin-1-yl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 7772353
1-(3-hydroxyphenyl)-3-methylpyrrolidine-2,5-dione
CID 61037815
3-[3-(N-methylanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827280
N-ethylbenzamide
CID 160772566
[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diethylcarbamimidothioate
CID 2268896
3-[(3R)-3-[methyl-[(4-methylcyclohexyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 99811832

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide?
The IUPAC name of 3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide (CID 170751707) is 3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide.
What is the SMILES notation for 3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide?
The canonical SMILES for 3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide is CCNC(=O)c1cccc(N2C(=O)CC(S)C2=O)c1.
What is the InChIKey of 3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide?
The InChIKey is QYJHNLBUEUTYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-14-12(17)8-4-3-5-9(6-8)15-11(16)7-10(19)13(15)18/h3-6,10,19H,2,7H2,1H3,(H,14,17).
What are the key properties of 3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide?
3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide has a molecular weight of 278.33 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-ethylbenzamide is sourced from PubChem (CID 170751707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).