1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione

C18H16N4O4S2 — CID 40881867

IUPAC1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)C1=O
InChIInChI=1S/C18H16N4O4S2/c1-2-20-16(24)17(25)21(18(20)26)10-15(23)22-12(14-6-4-8-28-14)9-11(19-22)13-5-3-7-27-13/h3-8,12H,2,9-10H2,1H3/t12-/m1/s1
InChIKeyYYTXUODWDCUSFG-GFCCVEGCSA-N
MW416.48 g/mol
LogP2.30
Rot. Bonds5

About 1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione

1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione (PubChem CID 40881867) has the molecular formula C18H16N4O4S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
PubChem CID40881867
Molecular FormulaC18H16N4O4S2
Molecular Weight416.48 g/mol
Exact Mass416.06
IUPAC Name1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
SMILESCCN1C(=O)C(=O)N(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)C1=O
InChIInChI=1S/C18H16N4O4S2/c1-2-20-16(24)17(25)21(18(20)26)10-15(23)22-12(14-6-4-8-28-14)9-11(19-22)13-5-3-7-27-13/h3-8,12H,2,9-10H2,1H3/t12-/m1/s1
InChIKeyYYTXUODWDCUSFG-GFCCVEGCSA-N
XLogP2.30
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41117291
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
CID 39975545
3-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 24520306
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 51171887
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 42984029
(5S)-3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
CID 41096793
1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 55315361
4-[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide
CID 78818659
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 7820956
1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827500
2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 94866420

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione (CID 40881867) is 1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione is CCN1C(=O)C(=O)N(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)C1=O.
What is the InChIKey of 1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione?
The InChIKey is YYTXUODWDCUSFG-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H16N4O4S2/c1-2-20-16(24)17(25)21(18(20)26)10-15(23)22-12(14-6-4-8-28-14)9-11(19-22)13-5-3-7-27-13/h3-8,12H,2,9-10H2,1H3/t12-/m1/s1.
What are the key properties of 1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione?
1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione has a molecular weight of 416.48 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione is sourced from PubChem (CID 40881867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).