[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

C22H22N2O5S — CID 2098293

IUPAC[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C22H22N2O5S/c1-2-28-21(26)10-5-11-23-20(25)14-29-22(27)16-13-18(19-9-6-12-30-19)24-17-8-4-3-7-15(16)17/h3-4,6-9,12-13H,2,5,10-11,14H2,1H3,(H,23,25)
InChIKeyCZGUDIOCUUYKID-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.58
Rot. Bonds9

About [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 2098293) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID2098293
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIInChI=1S/C22H22N2O5S/c1-2-28-21(26)10-5-11-23-20(25)14-29-22(27)16-13-18(19-9-6-12-30-19)24-17-8-4-3-7-15(16)17/h3-4,6-9,12-13H,2,5,10-11,14H2,1H3,(H,23,25)
InChIKeyCZGUDIOCUUYKID-UHFFFAOYSA-N
XLogP3.58
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxypropylamino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 8661698
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2438459
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2693325
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 16526320
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 7807522
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23940632
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2344895
ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate
CID 35508684
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2569369
[2-(4-carbamoylanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2119050
dimethyl 2-[[2-(2-thiophen-2-ylquinoline-4-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2353495
[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23857726

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 2098293) is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is CCOC(=O)CCCNC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12.
What is the InChIKey of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is CZGUDIOCUUYKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-2-28-21(26)10-5-11-23-20(25)14-29-22(27)16-13-18(19-9-6-12-30-19)24-17-8-4-3-7-15(16)17/h3-4,6-9,12-13H,2,5,10-11,14H2,1H3,(H,23,25).
What are the key properties of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 2098293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).