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

C22H30N4O4S — CID 110552164

IUPACethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(c3cccs3)=C(N3CCN(CC)CC3)C2=O)CC1
InChIInChI=1S/C22H30N4O4S/c1-3-23-11-13-24(14-12-23)19-18(17-6-5-15-31-17)20(27)26(21(19)28)16-7-9-25(10-8-16)22(29)30-4-2/h5-6,15-16H,3-4,7-14H2,1-2H3
InChIKeyQJNMQCPEHFTROV-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.09
Rot. Bonds5

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

ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 110552164) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
PubChem CID110552164
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Nameethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(c3cccs3)=C(N3CCN(CC)CC3)C2=O)CC1
InChIInChI=1S/C22H30N4O4S/c1-3-23-11-13-24(14-12-23)19-18(17-6-5-15-31-17)20(27)26(21(19)28)16-7-9-25(10-8-16)22(29)30-4-2/h5-6,15-16H,3-4,7-14H2,1-2H3
InChIKeyQJNMQCPEHFTROV-UHFFFAOYSA-N
XLogP2.09
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110571712
ethyl 4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate
CID 110590386
3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552543
1-(4-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554576
3-(4-ethylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552228
ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110577931
1-cyclooctyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553211
1-cycloheptyl-3-(4-phenylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553176
1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553191
1-cyclooctyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553213
1-(3-ethoxypropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553629
1-cycloheptyl-3-(3,5-dimethylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553167

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate (CID 110552164) is ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(c3cccs3)=C(N3CCN(CC)CC3)C2=O)CC1.
What is the InChIKey of ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is QJNMQCPEHFTROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-3-23-11-13-24(14-12-23)19-18(17-6-5-15-31-17)20(27)26(21(19)28)16-7-9-25(10-8-16)22(29)30-4-2/h5-6,15-16H,3-4,7-14H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate?
ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 110552164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).