(2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate

C23H17NO4S — CID 2568832

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)c3cccs3)c3ccccc3n2)cc1
InChIInChI=1S/C23H17NO4S/c1-27-16-10-8-15(9-11-16)20-13-18(17-5-2-3-6-19(17)24-20)23(26)28-14-21(25)22-7-4-12-29-22/h2-13H,14H2,1H3
InChIKeyPNHLKONMTBOBRR-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.01
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate (PubChem CID 2568832) has the molecular formula C23H17NO4S and a molecular weight of 403.46 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
PubChem CID2568832
Molecular FormulaC23H17NO4S
Molecular Weight403.46 g/mol
Exact Mass403.09
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)c3cccs3)c3ccccc3n2)cc1
InChIInChI=1S/C23H17NO4S/c1-27-16-10-8-15(9-11-16)20-13-18(17-5-2-3-6-19(17)24-20)23(26)28-14-21(25)22-7-4-12-29-22/h2-13H,14H2,1H3
InChIKeyPNHLKONMTBOBRR-UHFFFAOYSA-N
XLogP5.01
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
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-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23937440
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2458555
[2-(benzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2335668
[2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 23988368
(2-methoxy-2-oxoethyl) 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 16568659
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 23994526
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528663
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2479385
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 4516242
(1,3-dioxoisoindol-2-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3995966
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate (CID 2568832) is (2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCC(=O)c3cccs3)c3ccccc3n2)cc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The InChIKey is PNHLKONMTBOBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4S/c1-27-16-10-8-15(9-11-16)20-13-18(17-5-2-3-6-19(17)24-20)23(26)28-14-21(25)22-7-4-12-29-22/h2-13H,14H2,1H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2568832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).