(5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H25NO5S — CID 41043290

IUPAC(5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccs1
InChIInChI=1S/C26H25NO5S/c1-17-15-19(32-16-18-7-4-3-5-8-18)10-11-20(17)24(28)22-23(21-9-6-14-33-21)27(12-13-31-2)26(30)25(22)29/h3-11,14-15,23,28H,12-13,16H2,1-2H3/t23-/m1/s1
InChIKeyYNBSSKCMPIVEGH-HSZRJFAPSA-N
MW463.56 g/mol
LogP4.70
Rot. Bonds8

About (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 41043290) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID41043290
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Name(5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccs1
InChIInChI=1S/C26H25NO5S/c1-17-15-19(32-16-18-7-4-3-5-8-18)10-11-20(17)24(28)22-23(21-9-6-14-33-21)27(12-13-31-2)26(30)25(22)29/h3-11,14-15,23,28H,12-13,16H2,1-2H3/t23-/m1/s1
InChIKeyYNBSSKCMPIVEGH-HSZRJFAPSA-N
XLogP4.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98344488
(4E,5S)-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98377639
(4E)-5-(4-bromophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6065003
(5R)-5-(4-chlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40995226
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621883
(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98319236
(4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98323315
5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3493936
(4E)-5-(4-bromophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6245775
(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 6013170
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 5447937
(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98387029

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 41043290) is (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccs1.
What is the InChIKey of (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is YNBSSKCMPIVEGH-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-17-15-19(32-16-18-7-4-3-5-8-18)10-11-20(17)24(28)22-23(21-9-6-14-33-21)27(12-13-31-2)26(30)25(22)29/h3-11,14-15,23,28H,12-13,16H2,1-2H3/t23-/m1/s1.
What are the key properties of (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 463.56 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 41043290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).