[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate

C22H26N2O4S — CID 3917750

IUPAC[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
SMILESCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2cccs2)c(C)c1
InChIInChI=1S/C22H26N2O4S/c1-14-13-15(28-4)8-9-16(14)20(25)18-19(17-7-5-12-29-17)24(22(27)21(18)26)11-6-10-23(2)3/h5,7-9,12-13,19,25H,6,10-11H2,1-4H3
InChIKeyAFMLICFDXIANKB-UHFFFAOYSA-N
MW414.53 g/mol
LogP0.82
Rot. Bonds7

About [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate

[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate (PubChem CID 3917750) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate.

Molecular Properties

Compound Name[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
PubChem CID3917750
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
SMILESCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2cccs2)c(C)c1
InChIInChI=1S/C22H26N2O4S/c1-14-13-15(28-4)8-9-16(14)20(25)18-19(17-7-5-12-29-17)24(22(27)21(18)26)11-6-10-23(2)3/h5,7-9,12-13,19,25H,6,10-11H2,1-4H3
InChIKeyAFMLICFDXIANKB-UHFFFAOYSA-N
XLogP0.82
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.82
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'}

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Related Compounds

3-[4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 4752914
[1-[3-(dimethylazaniumyl)propyl]-2-(2-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 3946989
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6238197
[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 4567020
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1161398
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 6051750
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 5447937
(E)-(3-chloro-4-ethoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]methanolate
CID 6187878
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 5094547
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6390375
3-[3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757485
(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1161615

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
The IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate (CID 3917750) is [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate.
What is the SMILES notation for [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
The canonical SMILES for [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate is COc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2cccs2)c(C)c1.
What is the InChIKey of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
The InChIKey is AFMLICFDXIANKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-14-13-15(28-4)8-9-16(14)20(25)18-19(17-7-5-12-29-17)24(22(27)21(18)26)11-6-10-23(2)3/h5,7-9,12-13,19,25H,6,10-11H2,1-4H3.
What are the key properties of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate has a molecular weight of 414.53 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate is sourced from PubChem (CID 3917750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).