(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C23H20N2O4S — CID 108623855

IUPAC(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2cccs2)cc1
InChIInChI=1S/C23H20N2O4S/c1-2-29-17-7-5-16(6-8-17)21(26)19-20(18-4-3-13-30-18)25(23(28)22(19)27)14-15-9-11-24-12-10-15/h3-13,20,26H,2,14H2,1H3/b21-19-
InChIKeyBYFJQBJAJASURU-VZCXRCSSSA-N
MW420.49 g/mol
LogP4.16
Rot. Bonds6

About (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623855) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623855
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2cccs2)cc1
InChIInChI=1S/C23H20N2O4S/c1-2-29-17-7-5-16(6-8-17)21(26)19-20(18-4-3-13-30-18)25(23(28)22(19)27)14-15-9-11-24-12-10-15/h3-13,20,26H,2,14H2,1H3/b21-19-
InChIKeyBYFJQBJAJASURU-VZCXRCSSSA-N
XLogP4.16
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.16
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-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98343777
(5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 40941660
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 40927139
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108645468
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1082470
(4E,5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98189575
4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 4698877
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3389374
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623703
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621822
(4Z)-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108608367
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623710

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623855) is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is BYFJQBJAJASURU-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-2-29-17-7-5-16(6-8-17)21(26)19-20(18-4-3-13-30-18)25(23(28)22(19)27)14-15-9-11-24-12-10-15/h3-13,20,26H,2,14H2,1H3/b21-19-.
What are the key properties of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 420.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).