N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide

C17H21N2OS2+ — CID 9446614

IUPACN-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESCSc1ccccc1NC(=O)C[NH+]1CCC[C@@H]1c1cccs1
InChIInChI=1S/C17H20N2OS2/c1-21-15-8-3-2-6-13(15)18-17(20)12-19-10-4-7-14(19)16-9-5-11-22-16/h2-3,5-6,8-9,11,14H,4,7,10,12H2,1H3,(H,18,20)/p+1/t14-/m1/s1
InChIKeyPXUYXISESHQLFV-CQSZACIVSA-O
MW333.50 g/mol
LogP2.83
Rot. Bonds5

About N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide

N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (PubChem CID 9446614) has the molecular formula C17H21N2OS2+ and a molecular weight of 333.50 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
PubChem CID9446614
Molecular FormulaC17H21N2OS2+
Molecular Weight333.50 g/mol
Exact Mass333.11
IUPAC NameN-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESCSc1ccccc1NC(=O)C[NH+]1CCC[C@@H]1c1cccs1
InChIInChI=1S/C17H20N2OS2/c1-21-15-8-3-2-6-13(15)18-17(20)12-19-10-4-7-14(19)16-9-5-11-22-16/h2-3,5-6,8-9,11,14H,4,7,10,12H2,1H3,(H,18,20)/p+1/t14-/m1/s1
InChIKeyPXUYXISESHQLFV-CQSZACIVSA-O
XLogP2.83
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9446648
N-(2-phenoxyphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9360271
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446510
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-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11929318
N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446432
N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446446
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9267145
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8832379
N-(2-phenylethyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9317430

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (CID 9446614) is N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is CSc1ccccc1NC(=O)C[NH+]1CCC[C@@H]1c1cccs1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is PXUYXISESHQLFV-CQSZACIVSA-O. The full InChI is InChI=1S/C17H20N2OS2/c1-21-15-8-3-2-6-13(15)18-17(20)12-19-10-4-7-14(19)16-9-5-11-22-16/h2-3,5-6,8-9,11,14H,4,7,10,12H2,1H3,(H,18,20)/p+1/t14-/m1/s1.
What are the key properties of N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 333.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9446614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).