[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate

C22H18N2O4S — CID 3984434

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)NCc3cccs3)c3ccccc3n2)o1
InChIInChI=1S/C22H18N2O4S/c1-14-8-9-20(28-14)19-11-17(16-6-2-3-7-18(16)24-19)22(26)27-13-21(25)23-12-15-5-4-10-29-15/h2-11H,12-13H2,1H3,(H,23,25)
InChIKeyJIXWEJCHQDUFNA-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.34
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate (PubChem CID 3984434) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
PubChem CID3984434
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)NCc3cccs3)c3ccccc3n2)o1
InChIInChI=1S/C22H18N2O4S/c1-14-8-9-20(28-14)19-11-17(16-6-2-3-7-18(16)24-19)22(26)27-13-21(25)23-12-15-5-4-10-29-15/h2-11H,12-13H2,1H3,(H,23,25)
InChIKeyJIXWEJCHQDUFNA-UHFFFAOYSA-N
XLogP4.34
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2575744
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3570786
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2635528
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3915591
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3882869
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4853389
[2-(2-methoxyanilino)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4801663
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2571407
2-(5-methylfuran-2-yl)quinoline-4-carboxamide
CID 913140
[2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5114690
[2-(4-chlorophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4271505
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4235286

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate (CID 3984434) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(=O)NCc3cccs3)c3ccccc3n2)o1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The InChIKey is JIXWEJCHQDUFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-14-8-9-20(28-14)19-11-17(16-6-2-3-7-18(16)24-19)22(26)27-13-21(25)23-12-15-5-4-10-29-15/h2-11H,12-13H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 3984434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).