(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione

C16H21N2O3S+ — CID 6923599

IUPAC(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCSCC3)C2=O)cc1
InChIInChI=1S/C16H20N2O3S/c1-2-21-13-5-3-12(4-6-13)18-15(19)11-14(16(18)20)17-7-9-22-10-8-17/h3-6,14H,2,7-11H2,1H3/p+1/t14-/m1/s1
InChIKeyDCAADEKTSCXLDL-CQSZACIVSA-O
MW321.42 g/mol
LogP0.35
Rot. Bonds4

About (3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione

(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione (PubChem CID 6923599) has the molecular formula C16H21N2O3S+ and a molecular weight of 321.42 g/mol. Its IUPAC name is (3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione
PubChem CID6923599
Molecular FormulaC16H21N2O3S+
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCSCC3)C2=O)cc1
InChIInChI=1S/C16H20N2O3S/c1-2-21-13-5-3-12(4-6-13)18-15(19)11-14(16(18)20)17-7-9-22-10-8-17/h3-6,14H,2,7-11H2,1H3/p+1/t14-/m1/s1
InChIKeyDCAADEKTSCXLDL-CQSZACIVSA-O
XLogP0.35
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6967905
(3R)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7309131
(3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7060216
(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 6977938
(3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 7327543
(3R)-1-(4-ethoxyphenyl)-3-[4-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7335650
(3R)-1-(4-ethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6959457
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7198359

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione (CID 6923599) is (3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCSCC3)C2=O)cc1.
What is the InChIKey of (3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione?
The InChIKey is DCAADEKTSCXLDL-CQSZACIVSA-O. The full InChI is InChI=1S/C16H20N2O3S/c1-2-21-13-5-3-12(4-6-13)18-15(19)11-14(16(18)20)17-7-9-22-10-8-17/h3-6,14H,2,7-11H2,1H3/p+1/t14-/m1/s1.
What are the key properties of (3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione?
(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione has a molecular weight of 321.42 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 6923599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).