2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione

C21H22N3O3S+ — CID 9181394

IUPAC2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
SMILESC=CCN1C(=O)c2ccc(C(=O)N3CC[NH+](Cc4ccsc4)CC3)cc2C1=O
InChIInChI=1S/C21H21N3O3S/c1-2-6-24-20(26)17-4-3-16(12-18(17)21(24)27)19(25)23-9-7-22(8-10-23)13-15-5-11-28-14-15/h2-5,11-12,14H,1,6-10,13H2/p+1
InChIKeyZHPOPGGXDFEQDR-UHFFFAOYSA-O
MW396.49 g/mol
LogP1.07
Rot. Bonds5

About 2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione

2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione (PubChem CID 9181394) has the molecular formula C21H22N3O3S+ and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
PubChem CID9181394
Molecular FormulaC21H22N3O3S+
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
SMILESC=CCN1C(=O)c2ccc(C(=O)N3CC[NH+](Cc4ccsc4)CC3)cc2C1=O
InChIInChI=1S/C21H21N3O3S/c1-2-6-24-20(26)17-4-3-16(12-18(17)21(24)27)19(25)23-9-7-22(8-10-23)13-15-5-11-28-14-15/h2-5,11-12,14H,1,6-10,13H2/p+1
InChIKeyZHPOPGGXDFEQDR-UHFFFAOYSA-O
XLogP1.07
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione with MolForge

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Related Compounds

5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione
CID 9207226
2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione
CID 9254897
(5-bromo-3-pyridinyl)-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9180582
N,N-dimethyl-3-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]benzenesulfonamide
CID 9180500
[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 67788470
2-(3-methoxypropyl)-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
CID 9226443
[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9181661
5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione
CID 172640834
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9180908
[4-(benzotriazol-1-ylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9181974
(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9180615
(E)-3-(3-methylphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181591

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione (CID 9181394) is 2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione is C=CCN1C(=O)c2ccc(C(=O)N3CC[NH+](Cc4ccsc4)CC3)cc2C1=O.
What is the InChIKey of 2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione?
The InChIKey is ZHPOPGGXDFEQDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O3S/c1-2-6-24-20(26)17-4-3-16(12-18(17)21(24)27)19(25)23-9-7-22(8-10-23)13-15-5-11-28-14-15/h2-5,11-12,14H,1,6-10,13H2/p+1.
What are the key properties of 2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione?
2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione has a molecular weight of 396.49 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 9181394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).