3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide

C18H20N2O3S — CID 96569474

IUPAC3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide
SMILESNC(=O)c1cccc(OCCC(=O)N2CCC[C@H]2c2cccs2)c1
InChIInChI=1S/C18H20N2O3S/c19-18(22)13-4-1-5-14(12-13)23-10-8-17(21)20-9-2-6-15(20)16-7-3-11-24-16/h1,3-5,7,11-12,15H,2,6,8-10H2,(H2,19,22)/t15-/m0/s1
InChIKeyBZTXEMCSZHYURU-HNNXBMFYSA-N
MW344.44 g/mol
LogP2.98
Rot. Bonds6

About 3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide

3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide (PubChem CID 96569474) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide.

Molecular Properties

Compound Name3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide
PubChem CID96569474
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide
SMILESNC(=O)c1cccc(OCCC(=O)N2CCC[C@H]2c2cccs2)c1
InChIInChI=1S/C18H20N2O3S/c19-18(22)13-4-1-5-14(12-13)23-10-8-17(21)20-9-2-6-15(20)16-7-3-11-24-16/h1,3-5,7,11-12,15H,2,6,8-10H2,(H2,19,22)/t15-/m0/s1
InChIKeyBZTXEMCSZHYURU-HNNXBMFYSA-N
XLogP2.98
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
2-(2-phenoxyethylsulfanyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 86978365
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327
1-[3-(3-carbamoylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 119349211
3-[3-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-oxopropoxy]benzamide
CID 124691675
4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzonitrile
CID 17435386
4-(2-bromophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 55738710
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
CID 55371209
1-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propyl]pyrrolidine-2,5-dione
CID 94799365
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
2-(2-aminophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 61027407

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide?
The IUPAC name of 3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide (CID 96569474) is 3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide.
What is the SMILES notation for 3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide?
The canonical SMILES for 3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide is NC(=O)c1cccc(OCCC(=O)N2CCC[C@H]2c2cccs2)c1.
What is the InChIKey of 3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide?
The InChIKey is BZTXEMCSZHYURU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c19-18(22)13-4-1-5-14(12-13)23-10-8-17(21)20-9-2-6-15(20)16-7-3-11-24-16/h1,3-5,7,11-12,15H,2,6,8-10H2,(H2,19,22)/t15-/m0/s1.
What are the key properties of 3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide?
3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide has a molecular weight of 344.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propoxy]benzamide is sourced from PubChem (CID 96569474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).