ethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H27N3O5S — CID 3958564

IUPACethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2cccs2)c1C
InChIInChI=1S/C22H27N3O5S/c1-6-30-22(29)17-12(2)15(13(3)23-17)19(26)16-18(14-8-7-11-31-14)25(10-9-24(4)5)21(28)20(16)27/h7-8,11,18,23,26H,6,9-10H2,1-5H3
InChIKeyRFSNTXQDBVBNSE-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.85
Rot. Bonds7

About ethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3958564) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3958564
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nameethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2cccs2)c1C
InChIInChI=1S/C22H27N3O5S/c1-6-30-22(29)17-12(2)15(13(3)23-17)19(26)16-18(14-8-7-11-31-14)25(10-9-24(4)5)21(28)20(16)27/h7-8,11,18,23,26H,6,9-10H2,1-5H3
InChIKeyRFSNTXQDBVBNSE-UHFFFAOYSA-N
XLogP2.85
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-[[1-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3781470
ethyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40996760
ethyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40835511
ethyl 4-[[1-[2-(dimethylamino)ethyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4041196
ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98319692
ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98318131
ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98387574
ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98323026
ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98378113
methyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98375126
ethyl 4-[[1-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3252993
methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40837919

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 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) is ethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2cccs2)c1C.
What is the InChIKey of ethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is RFSNTXQDBVBNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-6-30-22(29)17-12(2)15(13(3)23-17)19(26)16-18(14-8-7-11-31-14)25(10-9-24(4)5)21(28)20(16)27/h7-8,11,18,23,26H,6,9-10H2,1-5H3.
What are the key properties of ethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3958564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).