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

C22H14ClNO3S — CID 1218254

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClNO3S/c23-15-9-7-14(8-10-15)20(25)13-27-22(26)17-12-19(21-6-3-11-28-21)24-18-5-2-1-4-16(17)18/h1-12H,13H2
InChIKeyGBJSHIODSAWICX-UHFFFAOYSA-N
MW407.88 g/mol
LogP5.66
Rot. Bonds5

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

[2-(4-chlorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (PubChem CID 1218254) has the molecular formula C22H14ClNO3S and a molecular weight of 407.88 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
PubChem CID1218254
Molecular FormulaC22H14ClNO3S
Molecular Weight407.88 g/mol
Exact Mass407.04
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClNO3S/c23-15-9-7-14(8-10-15)20(25)13-27-22(26)17-12-19(21-6-3-11-28-21)24-18-5-2-1-4-16(17)18/h1-12H,13H2
InChIKeyGBJSHIODSAWICX-UHFFFAOYSA-N
XLogP5.66
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-Chlorothiophen-2-yl)quinoline-4-carboxylic acid
CID 625773
Methyl 2-thien-2-ylquinoline-4-carboxylate
CID 3577080
Methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 698742
[2-(4-Methoxyphenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 1218255
2-(3-Methoxyphenyl)-2-oxoethyl 2-(2-thienyl)-4-quinolinecarboxylate
CID 1218256
2-Oxo-2-phenylethyl 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
CID 1635339
Methyl 3-[[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]amino]thiophene-2-carboxylate
CID 2168192
2-Oxo-2-(2-thienyl)ethyl 2-methyl-4-quinolinecarboxylate
CID 795666
2-(4-Methylphenyl)-2-oxoethyl 2-chloro-4-quinolinecarboxylate
CID 902601
2-(4-Methylphenyl)-2-oxoethyl 2-(4-chlorophenyl)-4-quinolinecarboxylate
CID 1738668
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2091344
[2-(5-Bromothiophen-2-yl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2345851

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate (CID 1218254) is [2-(4-chlorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2cccs2)nc2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
The InChIKey is GBJSHIODSAWICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO3S/c23-15-9-7-14(8-10-15)20(25)13-27-22(26)17-12-19(21-6-3-11-28-21)24-18-5-2-1-4-16(17)18/h1-12H,13H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate has a molecular weight of 407.88 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 1218254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).