[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

C25H20ClNO6S — CID 2527059

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)s3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C25H20ClNO6S/c1-30-20-10-14(11-21(31-2)24(20)32-3)18-12-16(15-6-4-5-7-17(15)27-18)25(29)33-13-19(28)22-8-9-23(26)34-22/h4-12H,13H2,1-3H3
InChIKeyJPDDSZZJTGTHMH-UHFFFAOYSA-N
MW497.96 g/mol
LogP5.68
Rot. Bonds8

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 2527059) has the molecular formula C25H20ClNO6S and a molecular weight of 497.96 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
PubChem CID2527059
Molecular FormulaC25H20ClNO6S
Molecular Weight497.96 g/mol
Exact Mass497.07
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)s3)c3ccccc3n2)cc(OC)c1OC
InChIInChI=1S/C25H20ClNO6S/c1-30-20-10-14(11-21(31-2)24(20)32-3)18-12-16(15-6-4-5-7-17(15)27-18)25(29)33-13-19(28)22-8-9-23(26)34-22/h4-12H,13H2,1-3H3
InChIKeyJPDDSZZJTGTHMH-UHFFFAOYSA-N
XLogP5.68
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.96
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-phenylquinoline-4-carboxylate
CID 23733264
2-methoxyethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 32773013
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2354817
naphthalen-1-ylmethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3310095
2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3916137
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3570786
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530903
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 23771017
[2-(3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 35573461
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2458555
(2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2568832

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate (CID 2527059) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is COc1cc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)s3)c3ccccc3n2)cc(OC)c1OC.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is JPDDSZZJTGTHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO6S/c1-30-20-10-14(11-21(31-2)24(20)32-3)18-12-16(15-6-4-5-7-17(15)27-18)25(29)33-13-19(28)22-8-9-23(26)34-22/h4-12H,13H2,1-3H3.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 497.96 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2527059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).