2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C22H22FNOS — CID 4223293

IUPAC2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1ccc(C)c(SCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C22H22FNOS/c1-14-5-6-15(2)22(11-14)26-13-21(25)20-12-16(3)24(17(20)4)19-9-7-18(23)8-10-19/h5-12H,13H2,1-4H3
InChIKeyPTGGMPGXKAUIPK-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.83
Rot. Bonds5

About 2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 4223293) has the molecular formula C22H22FNOS and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID4223293
Molecular FormulaC22H22FNOS
Molecular Weight367.49 g/mol
Exact Mass367.14
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1ccc(C)c(SCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C22H22FNOS/c1-14-5-6-15(2)22(11-14)26-13-21(25)20-12-16(3)24(17(20)4)19-9-7-18(23)8-10-19/h5-12H,13H2,1-4H3
InChIKeyPTGGMPGXKAUIPK-UHFFFAOYSA-N
XLogP5.83
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3463439
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(methylamino)ethanone
CID 53355375
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
CID 110656353
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 4036289
1-(2-bromophenyl)-2-(2,5-dimethylphenyl)sulfanylethanone
CID 43413718
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
2-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 9323323
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 110656737
2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4553879
2-(2,5-dimethylphenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 43413759
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 4223293) is 2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1ccc(C)c(SCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is PTGGMPGXKAUIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNOS/c1-14-5-6-15(2)22(11-14)26-13-21(25)20-12-16(3)24(17(20)4)19-9-7-18(23)8-10-19/h5-12H,13H2,1-4H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 367.49 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 4223293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).