(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C23H20N2O4S — CID 108624982

IUPAC(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccs2)C1c1ccccn1
InChIInChI=1S/C23H20N2O4S/c1-14-8-9-18(29-2)16(12-14)21(26)19-20(17-7-3-4-10-24-17)25(23(28)22(19)27)13-15-6-5-11-30-15/h3-12,20,26H,13H2,1-2H3/b21-19+
InChIKeyRPDJHGDPVOMTAK-XUTLUUPISA-N
MW420.49 g/mol
LogP4.08
Rot. Bonds5

About (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108624982) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108624982
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccs2)C1c1ccccn1
InChIInChI=1S/C23H20N2O4S/c1-14-8-9-18(29-2)16(12-14)21(26)19-20(17-7-3-4-10-24-17)25(23(28)22(19)27)13-15-6-5-11-30-15/h3-12,20,26H,13H2,1-2H3/b21-19+
InChIKeyRPDJHGDPVOMTAK-XUTLUUPISA-N
XLogP4.08
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.08
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)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624948
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590244
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624949
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589004
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 110276942
(4E)-1-butyl-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627880
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628054
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624995
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624992
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108579760
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588980
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578519

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108624982) is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccs2)C1c1ccccn1.
What is the InChIKey of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is RPDJHGDPVOMTAK-XUTLUUPISA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-14-8-9-18(29-2)16(12-14)21(26)19-20(17-7-3-4-10-24-17)25(23(28)22(19)27)13-15-6-5-11-30-15/h3-12,20,26H,13H2,1-2H3/b21-19+.
What are the key properties of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 420.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108624982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).