1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one

C13H16BrNO2S — CID 113421178

IUPAC1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(CC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C13H16BrNO2S/c1-2-3-9-6-13(17)15(7-9)8-10(16)11-4-5-12(14)18-11/h4-5,9H,2-3,6-8H2,1H3
InChIKeySNLIZYJQRDYJCZ-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.34
Rot. Bonds5

About 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one

1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one (PubChem CID 113421178) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one
PubChem CID113421178
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(CC(=O)c2ccc(Br)s2)C1
InChIInChI=1S/C13H16BrNO2S/c1-2-3-9-6-13(17)15(7-9)8-10(16)11-4-5-12(14)18-11/h4-5,9H,2-3,6-8H2,1H3
InChIKeySNLIZYJQRDYJCZ-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one (CID 113421178) is 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(CC(=O)c2ccc(Br)s2)C1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one?
The InChIKey is SNLIZYJQRDYJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-2-3-9-6-13(17)15(7-9)8-10(16)11-4-5-12(14)18-11/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one?
1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one has a molecular weight of 330.25 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-propylpyrrolidin-2-one is sourced from PubChem (CID 113421178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).