(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H28N2O5S — CID 1161615

IUPAC(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c(C)c1
InChIInChI=1S/C24H28N2O5S/c1-16-15-17(30-2)6-7-18(16)22(27)20-21(19-5-3-14-32-19)26(24(29)23(20)28)9-4-8-25-10-12-31-13-11-25/h3,5-7,14-15,21,27H,4,8-13H2,1-2H3/t21-/m1/s1
InChIKeyLZMACBMLGUIZLP-OAQYLSRUSA-N
MW456.56 g/mol
LogP3.21
Rot. Bonds7

About (5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 1161615) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID1161615
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c(C)c1
InChIInChI=1S/C24H28N2O5S/c1-16-15-17(30-2)6-7-18(16)22(27)20-21(19-5-3-14-32-19)26(24(29)23(20)28)9-4-8-25-10-12-31-13-11-25/h3,5-7,14-15,21,27H,4,8-13H2,1-2H3/t21-/m1/s1
InChIKeyLZMACBMLGUIZLP-OAQYLSRUSA-N
XLogP3.21
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.21
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'}

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Related Compounds

4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3147722
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 3147706
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1161604
(4E)-5-(3-bromophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6247387
(5S)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40838648
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1161398
(5R)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1324809
(5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40838109
(5S)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1169074
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 5447937
(4E,5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98349126
(4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 18811847

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 1161615) is (5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c(C)c1.
What is the InChIKey of (5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is LZMACBMLGUIZLP-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-16-15-17(30-2)6-7-18(16)22(27)20-21(19-5-3-14-32-19)26(24(29)23(20)28)9-4-8-25-10-12-31-13-11-25/h3,5-7,14-15,21,27H,4,8-13H2,1-2H3/t21-/m1/s1.
What are the key properties of (5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 456.56 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1161615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).