(4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C20H24N4O4S — CID 98357987

IUPAC(4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1
InChIInChI=1S/C20H24N4O4S/c1-12-15(13(2)22-21-12)18(25)16-17(14-4-3-11-29-14)24(20(27)19(16)26)6-5-23-7-9-28-10-8-23/h3-4,11,17,25H,5-10H2,1-2H3,(H,21,22)/b18-16+/t17-/m0/s1
InChIKeyBMEDSSZKFPFCGQ-HVESIFNPSA-N
MW416.50 g/mol
LogP1.84
Rot. Bonds5

About (4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 98357987) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is (4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID98357987
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name(4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1
InChIInChI=1S/C20H24N4O4S/c1-12-15(13(2)22-21-12)18(25)16-17(14-4-3-11-29-14)24(20(27)19(16)26)6-5-23-7-9-28-10-8-23/h3-4,11,17,25H,5-10H2,1-2H3,(H,21,22)/b18-16+/t17-/m0/s1
InChIKeyBMEDSSZKFPFCGQ-HVESIFNPSA-N
XLogP1.84
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
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'}

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Related Compounds

(4E,5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98358766
4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3963512
(5S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 97183178
(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 110277457
(4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98378294
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3147722
(5S)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 40984525
(4E,5S)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98325621
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 5447628
(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1161615
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2926236
(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1033740

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 98357987) is (4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1.
What is the InChIKey of (4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is BMEDSSZKFPFCGQ-HVESIFNPSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-12-15(13(2)22-21-12)18(25)16-17(14-4-3-11-29-14)24(20(27)19(16)26)6-5-23-7-9-28-10-8-23/h3-4,11,17,25H,5-10H2,1-2H3,(H,21,22)/b18-16+/t17-/m0/s1.
What are the key properties of (4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 416.50 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98357987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).