[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

C23H22FNO3S — CID 7355281

IUPAC[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCc1cc(C(=O)COC(=O)CSc2ccccc2F)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H22FNO3S/c1-16-12-19(17(2)25(16)13-18-8-4-3-5-9-18)21(26)14-28-23(27)15-29-22-11-7-6-10-20(22)24/h3-12H,13-15H2,1-2H3
InChIKeyPMZHRHVXIHBGAY-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.81
Rot. Bonds8

About [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7355281) has the molecular formula C23H22FNO3S and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7355281
Molecular FormulaC23H22FNO3S
Molecular Weight411.50 g/mol
Exact Mass411.13
IUPAC Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCc1cc(C(=O)COC(=O)CSc2ccccc2F)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H22FNO3S/c1-16-12-19(17(2)25(16)13-18-8-4-3-5-9-18)21(26)14-28-23(27)15-29-22-11-7-6-10-20(22)24/h3-12H,13-15H2,1-2H3
InChIKeyPMZHRHVXIHBGAY-UHFFFAOYSA-N
XLogP4.81
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 16504398
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227656
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225144
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
CID 7467709
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854113
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846817
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197621
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30886046
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767703
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833469
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490
2-(2-fluorophenyl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7484372

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (CID 7355281) is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is Cc1cc(C(=O)COC(=O)CSc2ccccc2F)c(C)n1Cc1ccccc1.
What is the InChIKey of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is PMZHRHVXIHBGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3S/c1-16-12-19(17(2)25(16)13-18-8-4-3-5-9-18)21(26)14-28-23(27)15-29-22-11-7-6-10-20(22)24/h3-12H,13-15H2,1-2H3.
What are the key properties of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 411.50 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7355281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).