(5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C23H21NO5S — CID 100665971

IUPAC(5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccccc1C(O)=C1C(=O)C(=O)N(Cc2cccs2)[C@H]1c1ccc(C)o1
InChIInChI=1S/C23H21NO5S/c1-3-28-17-9-5-4-8-16(17)21(25)19-20(18-11-10-14(2)29-18)24(23(27)22(19)26)13-15-7-6-12-30-15/h4-12,20,25H,3,13H2,1-2H3/t20-/m0/s1
InChIKeyXHZKXBXURDXPJG-FQEVSTJZSA-N
MW423.49 g/mol
LogP4.67
Rot. Bonds6

About (5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 100665971) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is (5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID100665971
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name(5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccccc1C(O)=C1C(=O)C(=O)N(Cc2cccs2)[C@H]1c1ccc(C)o1
InChIInChI=1S/C23H21NO5S/c1-3-28-17-9-5-4-8-16(17)21(25)19-20(18-11-10-14(2)29-18)24(23(27)22(19)26)13-15-7-6-12-30-15/h4-12,20,25H,3,13H2,1-2H3/t20-/m0/s1
InChIKeyXHZKXBXURDXPJG-FQEVSTJZSA-N
XLogP4.67
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.67
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-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578526
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108657662
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108575314
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108657647
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108657620
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108689968
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578510
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609173
(4E)-5-(5-bromofuran-2-yl)-4-[hydroxy(phenyl)methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023497
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108578564
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624995
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(5-iodofuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 146023484

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 100665971) is (5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccccc1C(O)=C1C(=O)C(=O)N(Cc2cccs2)[C@H]1c1ccc(C)o1.
What is the InChIKey of (5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is XHZKXBXURDXPJG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-3-28-17-9-5-4-8-16(17)21(25)19-20(18-11-10-14(2)29-18)24(23(27)22(19)26)13-15-7-6-12-30-15/h4-12,20,25H,3,13H2,1-2H3/t20-/m0/s1.
What are the key properties of (5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?
(5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 423.49 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(2-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 100665971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).