3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide

C17H17BrN2O2S — CID 30035634

IUPAC3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCC[C@H]1c1cccs1)c1cccc(Br)c1
InChIInChI=1S/C17H17BrN2O2S/c18-13-5-1-4-12(10-13)17(22)19-11-16(21)20-8-2-6-14(20)15-7-3-9-23-15/h1,3-5,7,9-10,14H,2,6,8,11H2,(H,19,22)/t14-/m0/s1
InChIKeyGCGPQNJIMTZELF-AWEZNQCLSA-N
MW393.31 g/mol
LogP3.60
Rot. Bonds4

About 3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide

3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide (PubChem CID 30035634) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is 3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide
PubChem CID30035634
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC Name3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide
SMILESO=C(NCC(=O)N1CCC[C@H]1c1cccs1)c1cccc(Br)c1
InChIInChI=1S/C17H17BrN2O2S/c18-13-5-1-4-12(10-13)17(22)19-11-16(21)20-8-2-6-14(20)15-7-3-9-23-15/h1,3-5,7,9-10,14H,2,6,8,11H2,(H,19,22)/t14-/m0/s1
InChIKeyGCGPQNJIMTZELF-AWEZNQCLSA-N
XLogP3.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-bromobenzamide
CID 119631869
3-bromo-N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 46536557
2,4-difluoro-N-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]benzamide
CID 51192387
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 94058448
5-bromo-2-[4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butyl]isoindole-1,3-dione
CID 55377124
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
2-(2-chloroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199463
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
(5-bromo-2-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 43004671
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179
3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide
CID 106671871

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide (CID 30035634) is 3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide is O=C(NCC(=O)N1CCC[C@H]1c1cccs1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide?
The InChIKey is GCGPQNJIMTZELF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c18-13-5-1-4-12(10-13)17(22)19-11-16(21)20-8-2-6-14(20)15-7-3-9-23-15/h1,3-5,7,9-10,14H,2,6,8,11H2,(H,19,22)/t14-/m0/s1.
What are the key properties of 3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide?
3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide has a molecular weight of 393.31 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 30035634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).