2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone

C13H18BrNOS — CID 106976816

IUPAC2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone
SMILESCCCC1(C(=O)Cc2cc(Br)cs2)CCCN1
InChIInChI=1S/C13H18BrNOS/c1-2-4-13(5-3-6-15-13)12(16)8-11-7-10(14)9-17-11/h7,9,15H,2-6,8H2,1H3
InChIKeyUOORPNNGKXIDBU-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.54
Rot. Bonds5

About 2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone

2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone (PubChem CID 106976816) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone
PubChem CID106976816
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone
SMILESCCCC1(C(=O)Cc2cc(Br)cs2)CCCN1
InChIInChI=1S/C13H18BrNOS/c1-2-4-13(5-3-6-15-13)12(16)8-11-7-10(14)9-17-11/h7,9,15H,2-6,8H2,1H3
InChIKeyUOORPNNGKXIDBU-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-1-(2-propylpyrrolidin-2-yl)ethanone
CID 106976834
2-(2,6-dimethylphenyl)-1-(2-propylpyrrolidin-2-yl)ethanone
CID 106976659
2-(2,6-dichlorophenyl)-1-(2-propylpyrrolidin-2-yl)ethanone
CID 106976775
2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone
CID 116706997
2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79074487
2-(3-chloro-4-fluorophenyl)-1-(2-propylpyrrolidin-2-yl)ethanone
CID 106976614
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2-propylpyrrolidin-2-yl)ethanone
CID 106976815
2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-propylpyrrolidin-2-yl)ethanone
CID 106976754
2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982280
(2S)-2-propylpiperidine-2-carboxylic acid
CID 101384273
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2-propylpyrrolidin-2-yl)ethanone
CID 106976707
1-(2-propylpyrrolidin-2-yl)pent-4-yn-1-one
CID 106976666

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone (CID 106976816) is 2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone is CCCC1(C(=O)Cc2cc(Br)cs2)CCCN1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone?
The InChIKey is UOORPNNGKXIDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-2-4-13(5-3-6-15-13)12(16)8-11-7-10(14)9-17-11/h7,9,15H,2-6,8H2,1H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone?
2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone has a molecular weight of 316.26 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone is sourced from PubChem (CID 106976816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).