2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C18H19Cl2NO3S2 — CID 18085169

IUPAC2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2c(Cl)cccc2Cl)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19Cl2NO3S2/c1-11-8-14(12(2)21(11)13-6-7-26(23,24)10-13)17(22)9-25-18-15(19)4-3-5-16(18)20/h3-5,8,13H,6-7,9-10H2,1-2H3
InChIKeyQJFSNCPJTGBZKN-UHFFFAOYSA-N
MW432.39 g/mol
LogP4.75
Rot. Bonds5

About 2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 18085169) has the molecular formula C18H19Cl2NO3S2 and a molecular weight of 432.39 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID18085169
Molecular FormulaC18H19Cl2NO3S2
Molecular Weight432.39 g/mol
Exact Mass431.02
IUPAC Name2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2c(Cl)cccc2Cl)c(C)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19Cl2NO3S2/c1-11-8-14(12(2)21(11)13-6-7-26(23,24)10-13)17(22)9-25-18-15(19)4-3-5-16(18)20/h3-5,8,13H,6-7,9-10H2,1-2H3
InChIKeyQJFSNCPJTGBZKN-UHFFFAOYSA-N
XLogP4.75
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone with MolForge

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Related Compounds

1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51193171
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chlorobenzoate
CID 7775591
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 26569413
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-hydroxyethylsulfanyl)ethanone
CID 9373097
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112777045
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
2-(1-benzylimidazol-2-yl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 92519229
2-(4-chlorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7816192
2-(2,4-dichlorophenoxy)-1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7819359
2-[(3-chlorophenyl)methyl-methylamino]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18094063

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 18085169) is 2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2c(Cl)cccc2Cl)c(C)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is QJFSNCPJTGBZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3S2/c1-11-8-14(12(2)21(11)13-6-7-26(23,24)10-13)17(22)9-25-18-15(19)4-3-5-16(18)20/h3-5,8,13H,6-7,9-10H2,1-2H3.
What are the key properties of 2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 432.39 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 18085169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).