4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide

C17H20N3O2S+ — CID 9446564

IUPAC4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)C[NH+]2CCC[C@H]2c2cccs2)cc1
InChIInChI=1S/C17H19N3O2S/c18-17(22)12-5-7-13(8-6-12)19-16(21)11-20-9-1-3-14(20)15-4-2-10-23-15/h2,4-8,10,14H,1,3,9,11H2,(H2,18,22)(H,19,21)/p+1/t14-/m0/s1
InChIKeyDVNRDHRULCUEGP-AWEZNQCLSA-O
MW330.43 g/mol
LogP1.21
Rot. Bonds5

About 4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide

4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide (PubChem CID 9446564) has the molecular formula C17H20N3O2S+ and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
PubChem CID9446564
Molecular FormulaC17H20N3O2S+
Molecular Weight330.43 g/mol
Exact Mass330.13
IUPAC Name4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)C[NH+]2CCC[C@H]2c2cccs2)cc1
InChIInChI=1S/C17H19N3O2S/c18-17(22)12-5-7-13(8-6-12)19-16(21)11-20-9-1-3-14(20)15-4-2-10-23-15/h2,4-8,10,14H,1,3,9,11H2,(H2,18,22)(H,19,21)/p+1/t14-/m0/s1
InChIKeyDVNRDHRULCUEGP-AWEZNQCLSA-O
XLogP1.21
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446358
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
N-(3-fluoro-4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446766
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
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
2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9446648
N-(1-adamantyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446384
N-(2-phenoxyphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9360271
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 4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide (CID 9446564) is 4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)C[NH+]2CCC[C@H]2c2cccs2)cc1.
What is the InChIKey of 4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide?
The InChIKey is DVNRDHRULCUEGP-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H19N3O2S/c18-17(22)12-5-7-13(8-6-12)19-16(21)11-20-9-1-3-14(20)15-4-2-10-23-15/h2,4-8,10,14H,1,3,9,11H2,(H2,18,22)(H,19,21)/p+1/t14-/m0/s1.
What are the key properties of 4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide?
4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide has a molecular weight of 330.43 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide is sourced from PubChem (CID 9446564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).