1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one

C15H16BrNOS — CID 168505027

IUPAC1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1CCc1csc2ccccc12
InChIInChI=1S/C15H16BrNOS/c16-8-11-7-15(18)17(9-11)6-5-12-10-19-14-4-2-1-3-13(12)14/h1-4,10-11H,5-9H2
InChIKeyLSJCAGNZPRCWMB-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.69
Rot. Bonds4

About 1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one

1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168505027) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168505027
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1CCc1csc2ccccc12
InChIInChI=1S/C15H16BrNOS/c16-8-11-7-15(18)17(9-11)6-5-12-10-19-14-4-2-1-3-13(12)14/h1-4,10-11H,5-9H2
InChIKeyLSJCAGNZPRCWMB-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673840
1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709584
1-(1-benzothiophen-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 51087745
1-[2-(4-aminophenyl)ethyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168504969
1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671011
4-(hydroxymethyl)-1-(2-naphthalen-1-ylethyl)pyrrolidin-2-one
CID 168663115
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168504956
4-(aminomethyl)-1-[2-(2-hydroxyphenyl)ethyl]pyrrolidin-2-one
CID 168660240
4-(1-benzothiophen-3-ylmethyl)morpholine-3,5-dione
CID 2732786
1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670974
4-(bromomethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168504911

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one (CID 168505027) is 1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one is O=C1CC(CBr)CN1CCc1csc2ccccc12.
What is the InChIKey of 1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is LSJCAGNZPRCWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c16-8-11-7-15(18)17(9-11)6-5-12-10-19-14-4-2-1-3-13(12)14/h1-4,10-11H,5-9H2.
What are the key properties of 1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one?
1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 338.27 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzothiophen-3-yl)ethyl]-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168505027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).