N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide

C18H22BrN2OS+ — CID 11944178

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCC[C@@H]1c1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2OS/c1-13(14-6-8-15(19)9-7-14)20-18(22)12-21-10-2-4-16(21)17-5-3-11-23-17/h3,5-9,11,13,16H,2,4,10,12H2,1H3,(H,20,22)/p+1/t13-,16+/m0/s1
InChIKeyVIXPHDGRZVQASP-XJKSGUPXSA-O
MW394.36 g/mol
LogP3.11
Rot. Bonds5

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (PubChem CID 11944178) has the molecular formula C18H22BrN2OS+ and a molecular weight of 394.36 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
PubChem CID11944178
Molecular FormulaC18H22BrN2OS+
Molecular Weight394.36 g/mol
Exact Mass393.06
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCC[C@@H]1c1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2OS/c1-13(14-6-8-15(19)9-7-14)20-18(22)12-21-10-2-4-16(21)17-5-3-11-23-17/h3,5-9,11,13,16H,2,4,10,12H2,1H3,(H,20,22)/p+1/t13-,16+/m0/s1
InChIKeyVIXPHDGRZVQASP-XJKSGUPXSA-O
XLogP3.11
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11929318
N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446446
N-(1-adamantyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446384
N-(2-phenylethyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9317430
N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446358
N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11928199
4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
CID 9446564
N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446432
N-[1-(4-bromophenyl)ethyl]-2-thiophen-2-ylacetamide
CID 42999115
N-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9218839
N-(3-fluoro-4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446766
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11944212

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (CID 11944178) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is C[C@H](NC(=O)C[NH+]1CCC[C@@H]1c1cccs1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is VIXPHDGRZVQASP-XJKSGUPXSA-O. The full InChI is InChI=1S/C18H21BrN2OS/c1-13(14-6-8-15(19)9-7-14)20-18(22)12-21-10-2-4-16(21)17-5-3-11-23-17/h3,5-9,11,13,16H,2,4,10,12H2,1H3,(H,20,22)/p+1/t13-,16+/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 394.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 11944178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).