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

C17H20ClN2OS+ — CID 9446432

IUPACN-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCC[C@H]2c2cccs2)cc1Cl
InChIInChI=1S/C17H19ClN2OS/c1-12-6-7-13(10-14(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-/m0/s1
InChIKeyTZLJTOBXTDUFGV-HNNXBMFYSA-O
MW335.88 g/mol
LogP3.07
Rot. Bonds4

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

N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (PubChem CID 9446432) has the molecular formula C17H20ClN2OS+ and a molecular weight of 335.88 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
PubChem CID9446432
Molecular FormulaC17H20ClN2OS+
Molecular Weight335.88 g/mol
Exact Mass335.10
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCC[C@H]2c2cccs2)cc1Cl
InChIInChI=1S/C17H19ClN2OS/c1-12-6-7-13(10-14(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-/m0/s1
InChIKeyTZLJTOBXTDUFGV-HNNXBMFYSA-O
XLogP3.07
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446766
N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446446
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-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446614
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11929318
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446510
N-(2-phenylethyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9317430
2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9446648
N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745682
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-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (CID 9446432) is N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is Cc1ccc(NC(=O)C[NH+]2CCC[C@H]2c2cccs2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is TZLJTOBXTDUFGV-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H19ClN2OS/c1-12-6-7-13(10-14(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-/m0/s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 335.88 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9446432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).