(4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C22H23NO4S — CID 108623941

IUPAC(4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccs2)c1
InChIInChI=1S/C22H23NO4S/c1-27-16-10-5-7-14(13-16)20(24)18-19(17-11-6-12-28-17)23(22(26)21(18)25)15-8-3-2-4-9-15/h5-7,10-13,15,19,24H,2-4,8-9H2,1H3/b20-18-
InChIKeyITDVCGVBQYSRAM-ZZEZOPTASA-N
MW397.50 g/mol
LogP4.51
Rot. Bonds4

About (4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623941) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623941
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name(4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccs2)c1
InChIInChI=1S/C22H23NO4S/c1-27-16-10-5-7-14(13-16)20(24)18-19(17-11-6-12-28-17)23(22(26)21(18)25)15-8-3-2-4-9-15/h5-7,10-13,15,19,24H,2-4,8-9H2,1H3/b20-18-
InChIKeyITDVCGVBQYSRAM-ZZEZOPTASA-N
XLogP4.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623908
(4Z)-1-cyclopentyl-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624608
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623904
(4Z)-1-cyclohexyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613463
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624623
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622939
(4Z)-1-cyclopentyl-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624580
(4Z)-1-cyclohexyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623943
(4Z)-1-cyclopentyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586846
(4Z)-1-cyclopentyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586411
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624603
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622156

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623941) is (4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1cccc(/C(O)=C2/C(=O)C(=O)N(C3CCCCC3)C2c2cccs2)c1.
What is the InChIKey of (4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is ITDVCGVBQYSRAM-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H23NO4S/c1-27-16-10-5-7-14(13-16)20(24)18-19(17-11-6-12-28-17)23(22(26)21(18)25)15-8-3-2-4-9-15/h5-7,10-13,15,19,24H,2-4,8-9H2,1H3/b20-18-.
What are the key properties of (4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 397.50 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclohexyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).