2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone

C22H23NO3S — CID 24607236

IUPAC2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1cccc(OCC(=O)c2cc(C)n(CCc3cccs3)c2C)c1
InChIInChI=1S/C22H23NO3S/c1-15-12-21(16(2)23(15)10-9-20-8-5-11-27-20)22(25)14-26-19-7-4-6-18(13-19)17(3)24/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeyLHBLTYWAWAWJLN-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.87
Rot. Bonds8

About 2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone

2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone (PubChem CID 24607236) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
PubChem CID24607236
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1cccc(OCC(=O)c2cc(C)n(CCc3cccs3)c2C)c1
InChIInChI=1S/C22H23NO3S/c1-15-12-21(16(2)23(15)10-9-20-8-5-11-27-20)22(25)14-26-19-7-4-6-18(13-19)17(3)24/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeyLHBLTYWAWAWJLN-UHFFFAOYSA-N
XLogP4.87
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 8536228
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-cyanobenzoate
CID 7546998
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] furan-3-carboxylate
CID 46648617
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46512043
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7542431
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylacetate
CID 55372429
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-acetamido-3-methylbenzoate
CID 24602068
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 16560195
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrol-1-ylthiophene-2-carboxylate
CID 18291600
2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 41321231
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 86909772
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-methylurea
CID 53498545

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone (CID 24607236) is 2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone is CC(=O)c1cccc(OCC(=O)c2cc(C)n(CCc3cccs3)c2C)c1.
What is the InChIKey of 2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
The InChIKey is LHBLTYWAWAWJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-15-12-21(16(2)23(15)10-9-20-8-5-11-27-20)22(25)14-26-19-7-4-6-18(13-19)17(3)24/h4-8,11-13H,9-10,14H2,1-3H3.
What are the key properties of 2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone?
2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone has a molecular weight of 381.50 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenoxy)-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 24607236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).