(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H22N2O4S — CID 108623704

IUPAC(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccn3)C2c2cccs2)cc1
InChIInChI=1S/C24H22N2O4S/c1-15(2)30-18-10-8-16(9-11-18)22(27)20-21(19-7-5-13-31-19)26(24(29)23(20)28)14-17-6-3-4-12-25-17/h3-13,15,21,27H,14H2,1-2H3/b22-20-
InChIKeyCABPGTBLNAOWDN-XDOYNYLZSA-N
MW434.52 g/mol
LogP4.55
Rot. Bonds6

About (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623704) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623704
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccn3)C2c2cccs2)cc1
InChIInChI=1S/C24H22N2O4S/c1-15(2)30-18-10-8-16(9-11-18)22(27)20-21(19-7-5-13-31-19)26(24(29)23(20)28)14-17-6-3-4-12-25-17/h3-13,15,21,27H,14H2,1-2H3/b22-20-
InChIKeyCABPGTBLNAOWDN-XDOYNYLZSA-N
XLogP4.55
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.55
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

(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623710
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623661
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623703
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624981
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-propyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624310
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623717
(4Z)-1-butyl-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624226
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624546
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588504
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623721
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2918589
(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-2-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108627325

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623704) is (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccn3)C2c2cccs2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is CABPGTBLNAOWDN-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-15(2)30-18-10-8-16(9-11-18)22(27)20-21(19-7-5-13-31-19)26(24(29)23(20)28)14-17-6-3-4-12-25-17/h3-13,15,21,27H,14H2,1-2H3/b22-20-.
What are the key properties of (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 434.52 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).