N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide

C17H20BrN2OS+ — CID 9446446

IUPACN-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESCc1cc(NC(=O)C[NH+]2CCC[C@@H]2c2cccs2)ccc1Br
InChIInChI=1S/C17H19BrN2OS/c1-12-10-13(6-7-14(12)18)19-17(21)11-20-8-2-4-15(20)16-5-3-9-22-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,19,21)/p+1/t15-/m1/s1
InChIKeyWKCWSJQZVMEXCF-OAHLLOKOSA-O
MW380.33 g/mol
LogP3.18
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide

N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (PubChem CID 9446446) has the molecular formula C17H20BrN2OS+ and a molecular weight of 380.33 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
PubChem CID9446446
Molecular FormulaC17H20BrN2OS+
Molecular Weight380.33 g/mol
Exact Mass379.05
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESCc1cc(NC(=O)C[NH+]2CCC[C@@H]2c2cccs2)ccc1Br
InChIInChI=1S/C17H19BrN2OS/c1-12-10-13(6-7-14(12)18)19-17(21)11-20-8-2-4-15(20)16-5-3-9-22-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,19,21)/p+1/t15-/m1/s1
InChIKeyWKCWSJQZVMEXCF-OAHLLOKOSA-O
XLogP3.18
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446432
N-(3-fluoro-4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446766
N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446358
4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
CID 9446564
N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11928199
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9299861
N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446614
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11944178
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446510
ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 9445882
2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9446648
methyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9446810

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (CID 9446446) is N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is Cc1cc(NC(=O)C[NH+]2CCC[C@@H]2c2cccs2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is WKCWSJQZVMEXCF-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H19BrN2OS/c1-12-10-13(6-7-14(12)18)19-17(21)11-20-8-2-4-15(20)16-5-3-9-22-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,19,21)/p+1/t15-/m1/s1.
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 380.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9446446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).