[2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

C23H17NO4S — CID 1218255

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIInChI=1S/C23H17NO4S/c1-27-16-10-8-15(9-11-16)21(25)14-28-23(26)18-13-20(22-7-4-12-29-22)24-19-6-3-2-5-17(18)19/h2-13H,14H2,1H3
InChIKeyJRCYIRMUPGYJQT-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.01
Rot. Bonds6

About [2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate

[2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 1218255) has the molecular formula C23H17NO4S and a molecular weight of 403.46 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID1218255
Molecular FormulaC23H17NO4S
Molecular Weight403.46 g/mol
Exact Mass403.09
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1
InChIInChI=1S/C23H17NO4S/c1-27-16-10-8-15(9-11-16)21(25)14-28-23(26)18-13-20(22-7-4-12-29-22)24-19-6-3-2-5-17(18)19/h2-13H,14H2,1H3
InChIKeyJRCYIRMUPGYJQT-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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 1218255) is [2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is COc1ccc(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is JRCYIRMUPGYJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO4S/c1-27-16-10-8-15(9-11-16)21(25)14-28-23(26)18-13-20(22-7-4-12-29-22)24-19-6-3-2-5-17(18)19/h2-13H,14H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[2-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-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-(4-methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 1218255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).