ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate

C24H27N3O4S — CID 110590386

IUPACethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(Nc3cccc(C)c3C)=C(c3cccs3)C2=O)CC1
InChIInChI=1S/C24H27N3O4S/c1-4-31-24(30)26-12-10-17(11-13-26)27-22(28)20(19-9-6-14-32-19)21(23(27)29)25-18-8-5-7-15(2)16(18)3/h5-9,14,17,25H,4,10-13H2,1-3H3
InChIKeyJILJKQFDMMGAAF-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.18
Rot. Bonds5

About ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate

ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 110590386) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
PubChem CID110590386
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Nameethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(Nc3cccc(C)c3C)=C(c3cccs3)C2=O)CC1
InChIInChI=1S/C24H27N3O4S/c1-4-31-24(30)26-12-10-17(11-13-26)27-22(28)20(19-9-6-14-32-19)21(23(27)29)25-18-8-5-7-15(2)16(18)3/h5-9,14,17,25H,4,10-13H2,1-3H3
InChIKeyJILJKQFDMMGAAF-UHFFFAOYSA-N
XLogP4.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
CID 110552164
N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
CID 110591952
ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate
CID 110594032
ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113110044
3-(2,3-dimethylanilino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590701
ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581425
ethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
CID 109123786
ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950321
ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581690
ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110580638
ethyl 4-[3-(2,4-dimethylphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110577937
3-(2-ethoxyanilino)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590395

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate (CID 110590386) is ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(Nc3cccc(C)c3C)=C(c3cccs3)C2=O)CC1.
What is the InChIKey of ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is JILJKQFDMMGAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-4-31-24(30)26-12-10-17(11-13-26)27-22(28)20(19-9-6-14-32-19)21(23(27)29)25-18-8-5-7-15(2)16(18)3/h5-9,14,17,25H,4,10-13H2,1-3H3.
What are the key properties of ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate?
ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 110590386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).