1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione

C23H29N3O6S — CID 41155916

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H29N3O6S/c1-15-12-19(16(2)26(15)18-9-11-33(31,32)14-18)20(27)13-25-22(29)21(28)24(23(25)30)10-8-17-6-4-3-5-7-17/h6,12,18H,3-5,7-11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyWTIJEAOEZDSSFH-GOSISDBHSA-N
MW475.57 g/mol
LogP2.33
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione

1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione (PubChem CID 41155916) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
PubChem CID41155916
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H29N3O6S/c1-15-12-19(16(2)26(15)18-9-11-33(31,32)14-18)20(27)13-25-22(29)21(28)24(23(25)30)10-8-17-6-4-3-5-7-17/h6,12,18H,3-5,7-11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyWTIJEAOEZDSSFH-GOSISDBHSA-N
XLogP2.33
TPSA113.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.33
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7609770
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444169
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444167
(5R)-5-cyclopropyl-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 40819991
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 18093885
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-hydroxyethylsulfanyl)ethanone
CID 9373097
1-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one
CID 40875563
2-cyclohexylsulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60588607
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone
CID 95260180
(4S)-3'-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 41048023
2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 134017100

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione (CID 41155916) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione is Cc1cc(C(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c(C)n1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The InChIKey is WTIJEAOEZDSSFH-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-15-12-19(16(2)26(15)18-9-11-33(31,32)14-18)20(27)13-25-22(29)21(28)24(23(25)30)10-8-17-6-4-3-5-7-17/h6,12,18H,3-5,7-11,13-14H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione has a molecular weight of 475.57 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 41155916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).