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

C19H25NO2S — CID 112786295

IUPAC2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2ccc(C)cc2C)c1C
InChIInChI=1S/C19H25NO2S/c1-13-6-7-19(14(2)10-13)23-12-18(21)17-11-15(3)20(16(17)4)8-9-22-5/h6-7,10-11H,8-9,12H2,1-5H3
InChIKeyXNQKTSDTGJYXNI-UHFFFAOYSA-N
MW331.48 g/mol
LogP4.34
Rot. Bonds7

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

2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 112786295) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID112786295
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2ccc(C)cc2C)c1C
InChIInChI=1S/C19H25NO2S/c1-13-6-7-19(14(2)10-13)23-12-18(21)17-11-15(3)20(16(17)4)8-9-22-5/h6-7,10-11H,8-9,12H2,1-5H3
InChIKeyXNQKTSDTGJYXNI-UHFFFAOYSA-N
XLogP4.34
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4812112
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2708674
2-(2,4-difluorophenyl)sulfanyl-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60601831
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 46758583
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2659707
2-imidazo[1,5-a]pyridin-3-ylsulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 17440315
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 55317498
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 55521509
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 51184943
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide
CID 17477670
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326147
2-(2,4-dimethylphenyl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 43413772

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 112786295) is 2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is COCCn1c(C)cc(C(=O)CSc2ccc(C)cc2C)c1C.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is XNQKTSDTGJYXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-13-6-7-19(14(2)10-13)23-12-18(21)17-11-15(3)20(16(17)4)8-9-22-5/h6-7,10-11H,8-9,12H2,1-5H3.
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 331.48 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 112786295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).