(5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C21H23NO5S — CID 7274603

IUPAC(5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCOC)[C@H]2c2cccs2)c1
InChIInChI=1S/C21H23NO5S/c1-3-27-15-8-4-7-14(13-15)19(23)17-18(16-9-5-12-28-16)22(10-6-11-26-2)21(25)20(17)24/h4-5,7-9,12-13,18,23H,3,6,10-11H2,1-2H3/t18-/m0/s1
InChIKeyAZPNHHZRCHDSIZ-SFHVURJKSA-N
MW401.48 g/mol
LogP3.61
Rot. Bonds8

About (5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 7274603) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is (5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID7274603
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name(5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCOC)[C@H]2c2cccs2)c1
InChIInChI=1S/C21H23NO5S/c1-3-27-15-8-4-7-14(13-15)19(23)17-18(16-9-5-12-28-16)22(10-6-11-26-2)21(25)20(17)24/h4-5,7-9,12-13,18,23H,3,6,10-11H2,1-2H3/t18-/m0/s1
InChIKeyAZPNHHZRCHDSIZ-SFHVURJKSA-N
XLogP3.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 27314576
1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3153167
(4Z)-1-butyl-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624188
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153184
(4E)-5-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169963
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170091
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4633291
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169958
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170097
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 6121371
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621883
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587074

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 7274603) is (5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCOC)[C@H]2c2cccs2)c1.
What is the InChIKey of (5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is AZPNHHZRCHDSIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-3-27-15-8-4-7-14(13-15)19(23)17-18(16-9-5-12-28-16)22(10-6-11-26-2)21(25)20(17)24/h4-5,7-9,12-13,18,23H,3,6,10-11H2,1-2H3/t18-/m0/s1.
What are the key properties of (5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 401.48 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 7274603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).