N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide

C18H21N2O2S+ — CID 9446358

IUPACN-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESCC(=O)c1cccc(NC(=O)C[NH+]2CCC[C@@H]2c2cccs2)c1
InChIInChI=1S/C18H20N2O2S/c1-13(21)14-5-2-6-15(11-14)19-18(22)12-20-9-3-7-16(20)17-8-4-10-23-17/h2,4-6,8,10-11,16H,3,7,9,12H2,1H3,(H,19,22)/p+1/t16-/m1/s1
InChIKeyJDKHPOKVIIREBL-MRXNPFEDSA-O
MW329.45 g/mol
LogP2.31
Rot. Bonds5

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

N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (PubChem CID 9446358) has the molecular formula C18H21N2O2S+ and a molecular weight of 329.45 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
PubChem CID9446358
Molecular FormulaC18H21N2O2S+
Molecular Weight329.45 g/mol
Exact Mass329.13
IUPAC NameN-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESCC(=O)c1cccc(NC(=O)C[NH+]2CCC[C@@H]2c2cccs2)c1
InChIInChI=1S/C18H20N2O2S/c1-13(21)14-5-2-6-15(11-14)19-18(22)12-20-9-3-7-16(20)17-8-4-10-23-17/h2,4-6,8,10-11,16H,3,7,9,12H2,1H3,(H,19,22)/p+1/t16-/m1/s1
InChIKeyJDKHPOKVIIREBL-MRXNPFEDSA-O
XLogP2.31
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-(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
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446510
N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446614
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
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
N-(1-adamantyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446384

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (CID 9446358) is N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is CC(=O)c1cccc(NC(=O)C[NH+]2CCC[C@@H]2c2cccs2)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is JDKHPOKVIIREBL-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H20N2O2S/c1-13(21)14-5-2-6-15(11-14)19-18(22)12-20-9-3-7-16(20)17-8-4-10-23-17/h2,4-6,8,10-11,16H,3,7,9,12H2,1H3,(H,19,22)/p+1/t16-/m1/s1.
What are the key properties of N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 329.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9446358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).