(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C24H23NO4S2 — CID 108621786

IUPAC(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2cccs2)c1
InChIInChI=1S/C24H23NO4S2/c1-15(2)14-29-17-7-3-6-16(12-17)22(26)20-21(19-9-5-11-31-19)25(24(28)23(20)27)13-18-8-4-10-30-18/h3-12,15,21,26H,13-14H2,1-2H3/b22-20-
InChIKeyPNMLNDKFQWDIDF-XDOYNYLZSA-N
MW453.59 g/mol
LogP5.47
Rot. Bonds7

About (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108621786) has the molecular formula C24H23NO4S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108621786
Molecular FormulaC24H23NO4S2
Molecular Weight453.59 g/mol
Exact Mass453.11
IUPAC Name(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2cccs2)c1
InChIInChI=1S/C24H23NO4S2/c1-15(2)14-29-17-7-3-6-16(12-17)22(26)20-21(19-9-5-11-31-19)25(24(28)23(20)27)13-18-8-4-10-30-18/h3-12,15,21,26H,13-14H2,1-2H3/b22-20-
InChIKeyPNMLNDKFQWDIDF-XDOYNYLZSA-N
XLogP5.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.47
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-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576893
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623751
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108689955
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624445
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621948
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023522
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587074
(4Z)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588032
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721735
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575300
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621789
(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-phenoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108711582

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108621786) is (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is CC(C)COc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2cccs2)c1.
What is the InChIKey of (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is PNMLNDKFQWDIDF-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H23NO4S2/c1-15(2)14-29-17-7-3-6-16(12-17)22(26)20-21(19-9-5-11-31-19)25(24(28)23(20)27)13-18-8-4-10-30-18/h3-12,15,21,26H,13-14H2,1-2H3/b22-20-.
What are the key properties of (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 453.59 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108621786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).