(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C26H27NO4S2 — CID 108621772

IUPAC(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2cccs2)cc1C(C)(C)C
InChIInChI=1S/C26H27NO4S2/c1-5-31-19-11-10-16(14-18(19)26(2,3)4)23(28)21-22(20-9-7-13-33-20)27(25(30)24(21)29)15-17-8-6-12-32-17/h6-14,22,28H,5,15H2,1-4H3/b23-21-
InChIKeyYHNUPKNZNUMDGI-LNVKXUELSA-N
MW481.64 g/mol
LogP6.13
Rot. Bonds6

About (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108621772) has the molecular formula C26H27NO4S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108621772
Molecular FormulaC26H27NO4S2
Molecular Weight481.64 g/mol
Exact Mass481.14
IUPAC Name(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2cccs2)cc1C(C)(C)C
InChIInChI=1S/C26H27NO4S2/c1-5-31-19-11-10-16(14-18(19)26(2,3)4)23(28)21-22(20-9-7-13-33-20)27(25(30)24(21)29)15-17-8-6-12-32-17/h6-14,22,28H,5,15H2,1-4H3/b23-21-
InChIKeyYHNUPKNZNUMDGI-LNVKXUELSA-N
XLogP6.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.13
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-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652857
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621789
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622110
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622806
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587670
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587844
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108621815
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108657620
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587931
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644339
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621945
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624995

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108621772) is (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3cccs3)C2c2cccs2)cc1C(C)(C)C.
What is the InChIKey of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is YHNUPKNZNUMDGI-LNVKXUELSA-N. The full InChI is InChI=1S/C26H27NO4S2/c1-5-31-19-11-10-16(14-18(19)26(2,3)4)23(28)21-22(20-9-7-13-33-20)27(25(30)24(21)29)15-17-8-6-12-32-17/h6-14,22,28H,5,15H2,1-4H3/b23-21-.
What are the key properties of (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 481.64 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108621772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).