5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione

C19H22N3O2S2+ — CID 9244784

IUPAC5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccccc1-c1nn(C[NH+]2CCC[C@H]2c2cccs2)c(=S)o1
InChIInChI=1S/C19H21N3O2S2/c1-2-23-16-9-4-3-7-14(16)18-20-22(19(25)24-18)13-21-11-5-8-15(21)17-10-6-12-26-17/h3-4,6-7,9-10,12,15H,2,5,8,11,13H2,1H3/p+1/t15-/m0/s1
InChIKeyQTZNWVBYWGPFLD-HNNXBMFYSA-O
MW388.54 g/mol
LogP3.71
Rot. Bonds6

About 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione

5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9244784) has the molecular formula C19H22N3O2S2+ and a molecular weight of 388.54 g/mol. Its IUPAC name is 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID9244784
Molecular FormulaC19H22N3O2S2+
Molecular Weight388.54 g/mol
Exact Mass388.11
IUPAC Name5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccccc1-c1nn(C[NH+]2CCC[C@H]2c2cccs2)c(=S)o1
InChIInChI=1S/C19H21N3O2S2/c1-2-23-16-9-4-3-7-14(16)18-20-22(19(25)24-18)13-21-11-5-8-15(21)17-10-6-12-26-17/h3-4,6-7,9-10,12,15H,2,5,8,11,13H2,1H3/p+1/t15-/m0/s1
InChIKeyQTZNWVBYWGPFLD-HNNXBMFYSA-O
XLogP3.71
TPSA44.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9244785
[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9244414
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9279152
5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 7832516
3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 2108579
5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 7385856
(2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9244663
3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 56794786
5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 6958130
6-fluoro-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9279157
(5S)-5-methyl-5-naphthalen-1-yl-3-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
CID 11925352
(S)-[1-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-thiophen-2-ylmethanol
CID 25482206

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione (CID 9244784) is 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione is CCOc1ccccc1-c1nn(C[NH+]2CCC[C@H]2c2cccs2)c(=S)o1.
What is the InChIKey of 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is QTZNWVBYWGPFLD-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H21N3O2S2/c1-2-23-16-9-4-3-7-14(16)18-20-22(19(25)24-18)13-21-11-5-8-15(21)17-10-6-12-26-17/h3-4,6-7,9-10,12,15H,2,5,8,11,13H2,1H3/p+1/t15-/m0/s1.
What are the key properties of 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 388.54 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9244784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).