4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

C23H21N3O5S2 — CID 6202186

IUPAC4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2cccs2)cc1
InChIInChI=1S/C23H21N3O5S2/c1-25(2)33(30,31)17-9-7-16(8-10-17)21(27)19-20(18-6-4-12-32-18)26(23(29)22(19)28)14-15-5-3-11-24-13-15/h3-13,20,27H,14H2,1-2H3/b21-19-
InChIKeyHFBFLTPDMURBHK-VZCXRCSSSA-N
MW483.57 g/mol
LogP3.02
Rot. Bonds6

About 4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide

4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 6202186) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID6202186
Molecular FormulaC23H21N3O5S2
Molecular Weight483.57 g/mol
Exact Mass483.09
IUPAC Name4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2cccs2)cc1
InChIInChI=1S/C23H21N3O5S2/c1-25(2)33(30,31)17-9-7-16(8-10-17)21(27)19-20(18-6-4-12-32-18)26(23(29)22(19)28)14-15-5-3-11-24-13-15/h3-13,20,27H,14H2,1-2H3/b21-19-
InChIKeyHFBFLTPDMURBHK-VZCXRCSSSA-N
XLogP3.02
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide 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

4-[[4,5-dioxo-2-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 2913437
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 40927139
4-[hydroxy-[2-(5-methylfuran-2-yl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-N,N-dimethylbenzenesulfonamide
CID 2910989
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6086845
(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98189575
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 6203086
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2919030
4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4698877
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1082470
4-[[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 4751585
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623751
1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3382202

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide (CID 6202186) is 4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2cccs2)cc1.
What is the InChIKey of 4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HFBFLTPDMURBHK-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-25(2)33(30,31)17-9-7-16(8-10-17)21(27)19-20(18-6-4-12-32-18)26(23(29)22(19)28)14-15-5-3-11-24-13-15/h3-13,20,27H,14H2,1-2H3/b21-19-.
What are the key properties of 4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide?
4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 483.57 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4,5-dioxo-1-(pyridin-3-ylmethyl)-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 6202186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).