(3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

C19H22N3O3S+ — CID 7304781

IUPAC(3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCN(c3ccccc3O)CC2)C(=O)N1Cc1cccs1
InChIInChI=1S/C19H21N3O3S/c23-17-6-2-1-5-15(17)20-7-9-21(10-8-20)16-12-18(24)22(19(16)25)13-14-4-3-11-26-14/h1-6,11,16,23H,7-10,12-13H2/p+1/t16-/m1/s1
InChIKeyNLZPLIKUUUNOAA-MRXNPFEDSA-O
MW372.47 g/mol
LogP0.49
Rot. Bonds4

About (3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

(3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 7304781) has the molecular formula C19H22N3O3S+ and a molecular weight of 372.47 g/mol. Its IUPAC name is (3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
PubChem CID7304781
Molecular FormulaC19H22N3O3S+
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC Name(3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCN(c3ccccc3O)CC2)C(=O)N1Cc1cccs1
InChIInChI=1S/C19H21N3O3S/c23-17-6-2-1-5-15(17)20-7-9-21(10-8-20)16-12-18(24)22(19(16)25)13-14-4-3-11-26-14/h1-6,11,16,23H,7-10,12-13H2/p+1/t16-/m1/s1
InChIKeyNLZPLIKUUUNOAA-MRXNPFEDSA-O
XLogP0.49
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-2,5-dioxo-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
CID 7126781
(3S)-1-benzyl-3-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2107816
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9028215
(3R)-3-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-1-benzylpyrrolidine-2,5-dione
CID 7126455
(3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7241534
3-(2-aminoethylsulfanyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 2983430
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3491079
(3S)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 1258703
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
CID 57014999
(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7193479
1-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-(thiophen-2-ylmethyl)imidazolidine-2,4,5-trione
CID 26491115

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (CID 7304781) is (3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CCN(c3ccccc3O)CC2)C(=O)N1Cc1cccs1.
What is the InChIKey of (3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is NLZPLIKUUUNOAA-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H21N3O3S/c23-17-6-2-1-5-15(17)20-7-9-21(10-8-20)16-12-18(24)22(19(16)25)13-14-4-3-11-26-14/h1-6,11,16,23H,7-10,12-13H2/p+1/t16-/m1/s1.
What are the key properties of (3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 372.47 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7304781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).