(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C22H27N3O3S — CID 110277457

IUPAC(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCCC3)C2c2cccs2)c1C
InChIInChI=1S/C22H27N3O3S/c1-13-14(2)23-15(3)17(13)20(26)18-19(16-7-6-12-29-16)25(22(28)21(18)27)11-10-24-8-4-5-9-24/h6-7,12,19,23,26H,4-5,8-11H2,1-3H3/b20-18+
InChIKeyCHADSLSCCSWVIP-CZIZESTLSA-N
MW413.54 g/mol
LogP3.52
Rot. Bonds5

About (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 110277457) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID110277457
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCCC3)C2c2cccs2)c1C
InChIInChI=1S/C22H27N3O3S/c1-13-14(2)23-15(3)17(13)20(26)18-19(16-7-6-12-29-16)25(22(28)21(18)27)11-10-24-8-4-5-9-24/h6-7,12,19,23,26H,4-5,8-11H2,1-3H3/b20-18+
InChIKeyCHADSLSCCSWVIP-CZIZESTLSA-N
XLogP3.52
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
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

(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-piperidin-1-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 110277474
(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-pyridin-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277434
(4E,5R)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98357987
(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 110276716
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 110277419
ethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3958564
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3147722
(4E,5S)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 98378294
4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3963512
(4E)-1-butyl-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624235
(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1161615
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 5447628

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 110277457) is (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCCC3)C2c2cccs2)c1C.
What is the InChIKey of (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is CHADSLSCCSWVIP-CZIZESTLSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-13-14(2)23-15(3)17(13)20(26)18-19(16-7-6-12-29-16)25(22(28)21(18)27)11-10-24-8-4-5-9-24/h6-7,12,19,23,26H,4-5,8-11H2,1-3H3/b20-18+.
What are the key properties of (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 413.54 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-1-(2-pyrrolidin-1-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 110277457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).