2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C21H27NO3S2 — CID 134017100

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1ccc(C)c(CSCC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C21H27NO3S2/c1-14-5-6-15(2)18(9-14)11-26-12-21(23)20-10-16(3)22(17(20)4)19-7-8-27(24,25)13-19/h5-6,9-10,19H,7-8,11-13H2,1-4H3
InChIKeyIZTOZPPMMHCHGX-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.20
Rot. Bonds6

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 134017100) has the molecular formula C21H27NO3S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID134017100
Molecular FormulaC21H27NO3S2
Molecular Weight405.59 g/mol
Exact Mass405.14
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1ccc(C)c(CSCC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C21H27NO3S2/c1-14-5-6-15(2)18(9-14)11-26-12-21(23)20-10-16(3)22(17(20)4)19-7-8-27(24,25)13-19/h5-6,9-10,19H,7-8,11-13H2,1-4H3
InChIKeyIZTOZPPMMHCHGX-UHFFFAOYSA-N
XLogP4.20
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2,5-dimethylphenyl)methylsulfanyl]-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-(2-hydroxyethylsulfanyl)ethanone
CID 9373097
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-methylpropylsulfanyl)ethanone
CID 95260180
2-cyclohexylsulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60588607
2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18085169
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 74626517
2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 43615551
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 40809307
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
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55317019

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 134017100) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1ccc(C)c(CSCC(=O)c2cc(C)n(C3CCS(=O)(=O)C3)c2C)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is IZTOZPPMMHCHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S2/c1-14-5-6-15(2)18(9-14)11-26-12-21(23)20-10-16(3)22(17(20)4)19-7-8-27(24,25)13-19/h5-6,9-10,19H,7-8,11-13H2,1-4H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 405.59 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 134017100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).