1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one

C14H17NOS — CID 79105630

IUPAC1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(CCc2cccs2)c1
InChIInChI=1S/C14H17NOS/c1-2-4-14(16)12-6-8-15(11-12)9-7-13-5-3-10-17-13/h3,5-6,8,10-11H,2,4,7,9H2,1H3
InChIKeyWGTBDEQBTHQBJQ-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.78
Rot. Bonds6

About 1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one

1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one (PubChem CID 79105630) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one
PubChem CID79105630
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(CCc2cccs2)c1
InChIInChI=1S/C14H17NOS/c1-2-4-14(16)12-6-8-15(11-12)9-7-13-5-3-10-17-13/h3,5-6,8,10-11H,2,4,7,9H2,1H3
InChIKeyWGTBDEQBTHQBJQ-UHFFFAOYSA-N
XLogP3.78
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-propyl-1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]propan-1-amine
CID 79105617
1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one
CID 106439580
N-[[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]methyl]propan-2-amine
CID 66405552
1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one
CID 79109205
1-ethyl-3-(2-thiophen-2-ylethyl)imidazol-2-one
CID 116624291
1-(4-methoxyphenyl)-3-thiophen-2-ylpropan-1-one
CID 63774976
1-[1-(2-thiophen-2-ylethyl)pyrrol-2-yl]ethanone
CID 79106807
2-oxo-1-(2-thiophen-2-ylethyl)pyridine-4-carboxylic acid
CID 82901967
2-(3-butanoylpyrrol-1-yl)-N-methyl-N-propan-2-ylacetamide
CID 79108707
1-(3,4-diethoxyphenyl)-3-thiophen-2-ylpropan-1-one
CID 114973274
2-[1-(2-thiophen-2-ylethyl)imidazol-4-yl]acetic acid
CID 82476422
1-(2-thiophen-2-ylethyl)indole-5-carboxylic acid
CID 63775889

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one?
The IUPAC name of 1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one (CID 79105630) is 1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one is CCCC(=O)c1ccn(CCc2cccs2)c1.
What is the InChIKey of 1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one?
The InChIKey is WGTBDEQBTHQBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-2-4-14(16)12-6-8-15(11-12)9-7-13-5-3-10-17-13/h3,5-6,8,10-11H,2,4,7,9H2,1H3.
What are the key properties of 1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one?
1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one has a molecular weight of 247.36 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-thiophen-2-ylethyl)pyrrol-3-yl]butan-1-one is sourced from PubChem (CID 79105630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).