N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide

C13H18N2O4S — CID 91769370

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
SMILESCCN(C(=O)C(=O)c1cccn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c1-3-15(10-6-8-20(18,19)9-10)13(17)12(16)11-5-4-7-14(11)2/h4-5,7,10H,3,6,8-9H2,1-2H3
InChIKeyUGLOBPQXOKDMIU-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.24
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide (PubChem CID 91769370) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
PubChem CID91769370
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
SMILESCCN(C(=O)C(=O)c1cccn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c1-3-15(10-6-8-20(18,19)9-10)13(17)12(16)11-5-4-7-14(11)2/h4-5,7,10H,3,6,8-9H2,1-2H3
InChIKeyUGLOBPQXOKDMIU-UHFFFAOYSA-N
XLogP0.24
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284486
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetamide
CID 70708192
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2,3-dihydro-1H-indene-2-carboxamide
CID 125138754
2-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-oxoacetamide
CID 108507032
ethyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoacetate
CID 7732470
N'-acetyl-N'-(3-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyloxamide
CID 108526478
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-pyrrol-1-ylphenyl)urea
CID 108886793
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenylsulfanylpropanamide
CID 94814769
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-methylimidazo[1,2-a]pyridine-8-carboxamide
CID 110704612
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methylindol-3-yl)sulfanylacetamide
CID 97133847
1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
CID 108989786
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide (CID 91769370) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide is CCN(C(=O)C(=O)c1cccn1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
The InChIKey is UGLOBPQXOKDMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-15(10-6-8-20(18,19)9-10)13(17)12(16)11-5-4-7-14(11)2/h4-5,7,10H,3,6,8-9H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide has a molecular weight of 298.36 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide is sourced from PubChem (CID 91769370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).