2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone

C19H17F2NO2S — CID 39908072

IUPAC2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(F)cc2F)c(C)n1Cc1cccs1
InChIInChI=1S/C19H17F2NO2S/c1-12-8-16(13(2)22(12)10-15-4-3-7-25-15)18(23)11-24-19-6-5-14(20)9-17(19)21/h3-9H,10-11H2,1-2H3
InChIKeyCCYKJJQHTGTQIT-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.75
Rot. Bonds6

About 2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone

2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone (PubChem CID 39908072) has the molecular formula C19H17F2NO2S and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
PubChem CID39908072
Molecular FormulaC19H17F2NO2S
Molecular Weight361.41 g/mol
Exact Mass361.09
IUPAC Name2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2ccc(F)cc2F)c(C)n1Cc1cccs1
InChIInChI=1S/C19H17F2NO2S/c1-12-8-16(13(2)22(12)10-15-4-3-7-25-15)18(23)11-24-19-6-5-14(20)9-17(19)21/h3-9H,10-11H2,1-2H3
InChIKeyCCYKJJQHTGTQIT-UHFFFAOYSA-N
XLogP4.75
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4851424
2-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 4806379
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011058
2-(3,4-difluorophenyl)sulfanyl-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 7737090
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490880
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696110
1-[2-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
CID 3447691
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 7716962
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2659559
2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7185034
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30292311
[2-(2-fluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508682

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone (CID 39908072) is 2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)COc2ccc(F)cc2F)c(C)n1Cc1cccs1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
The InChIKey is CCYKJJQHTGTQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO2S/c1-12-8-16(13(2)22(12)10-15-4-3-7-25-15)18(23)11-24-19-6-5-14(20)9-17(19)21/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone?
2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone has a molecular weight of 361.41 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 39908072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).