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

C19H21N3O2S2 — CID 9244785

IUPAC5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccccc1-c1nn(CN2CCC[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/t15-/m0/s1
InChIKeyQTZNWVBYWGPFLD-HNNXBMFYSA-N
MW387.53 g/mol
LogP5.13
Rot. Bonds6

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

5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9244785) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
PubChem CID9244785
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccccc1-c1nn(CN2CCC[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/t15-/m0/s1
InChIKeyQTZNWVBYWGPFLD-HNNXBMFYSA-N
XLogP5.13
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9244784
3-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 9285326
1-(2-ethoxyphenyl)-3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]imidazolidine-2,4,5-trione
CID 17475899
[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9244414
4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 17439223
3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 56794786
3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
CID 100882434
2-ethoxy-6-[[(2S)-2-thiophen-2-ylazepan-1-yl]methyl]phenol
CID 92878171
N,N,3,5-tetramethyl-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]pyrazole-4-sulfonamide
CID 9244835
1-butyl-2-thiophen-2-ylpyrrolidine
CID 102544357
3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide
CID 9244902
(2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9244663

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (CID 9244785) is 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-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-yl]methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is CCOc1ccccc1-c1nn(CN2CCC[C@H]2c2cccs2)c(=S)o1.
What is the InChIKey of 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is QTZNWVBYWGPFLD-HNNXBMFYSA-N. 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/t15-/m0/s1.
What are the key properties of 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione?
5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 387.53 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9244785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).