(E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate

C23H28N2O4S — CID 6378155

IUPAC(E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
SMILESCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](CC)CC)C2c2cccs2)cc1
InChIInChI=1S/C23H28N2O4S/c1-4-24(5-2)13-14-25-20(18-8-7-15-30-18)19(22(27)23(25)28)21(26)16-9-11-17(12-10-16)29-6-3/h7-12,15,20,26H,4-6,13-14H2,1-3H3/b21-19+
InChIKeyLQKMOLBBIOPLAP-XUTLUUPISA-N
MW428.55 g/mol
LogP1.30
Rot. Bonds9

About (E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate

(E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate (PubChem CID 6378155) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate.

Molecular Properties

Compound Name(E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
PubChem CID6378155
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name(E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
SMILESCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](CC)CC)C2c2cccs2)cc1
InChIInChI=1S/C23H28N2O4S/c1-4-24(5-2)13-14-25-20(18-8-7-15-30-18)19(22(27)23(25)28)21(26)16-9-11-17(12-10-16)29-6-3/h7-12,15,20,26H,4-6,13-14H2,1-3H3/b21-19+
InChIKeyLQKMOLBBIOPLAP-XUTLUUPISA-N
XLogP1.30
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6387069
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6369538
[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 4517145
(E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6382597
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6390375
[1-[2-(diethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 3501916
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6238197
(E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]methanolate
CID 6187878
(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 4312885
[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate
CID 3420405
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 44666548
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 6377548

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate?
The IUPAC name of (E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate (CID 6378155) is (E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate.
What is the SMILES notation for (E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate?
The canonical SMILES for (E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate is CCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CC[NH+](CC)CC)C2c2cccs2)cc1.
What is the InChIKey of (E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate?
The InChIKey is LQKMOLBBIOPLAP-XUTLUUPISA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-4-24(5-2)13-14-25-20(18-8-7-15-30-18)19(22(27)23(25)28)21(26)16-9-11-17(12-10-16)29-6-3/h7-12,15,20,26H,4-6,13-14H2,1-3H3/b21-19+.
What are the key properties of (E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate?
(E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate has a molecular weight of 428.55 g/mol, XLogP of 1.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate is sourced from PubChem (CID 6378155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).