(2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate

C24H18BrNO4S — CID 17260647

IUPAC(2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate
SMILESCOc1cccc(-c2cc(C(=O)OCC(=O)c3cccs3)c3cc(Br)cc(C)c3n2)c1
InChIInChI=1S/C24H18BrNO4S/c1-14-9-16(25)11-18-19(24(28)30-13-21(27)22-7-4-8-31-22)12-20(26-23(14)18)15-5-3-6-17(10-15)29-2/h3-12H,13H2,1-2H3
InChIKeyBYZOTHUGRXPBCE-UHFFFAOYSA-N
MW496.38 g/mol
LogP6.08
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate (PubChem CID 17260647) has the molecular formula C24H18BrNO4S and a molecular weight of 496.38 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate
PubChem CID17260647
Molecular FormulaC24H18BrNO4S
Molecular Weight496.38 g/mol
Exact Mass495.01
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate
SMILESCOc1cccc(-c2cc(C(=O)OCC(=O)c3cccs3)c3cc(Br)cc(C)c3n2)c1
InChIInChI=1S/C24H18BrNO4S/c1-14-9-16(25)11-18-19(24(28)30-13-21(27)22-7-4-8-31-22)12-20(26-23(14)18)15-5-3-6-17(10-15)29-2/h3-12H,13H2,1-2H3
InChIKeyBYZOTHUGRXPBCE-UHFFFAOYSA-N
XLogP6.08
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.38
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 6-bromo-8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4105026
[(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate
CID 40873171
(2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2568832
(4-methoxyphenyl) 2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261073
(3,5-dimethylphenyl) 2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648301
6-bromo-N-(3-methoxyphenyl)-8-methyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 19646657
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-5-methoxybenzoate
CID 7442140
[2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4103497
(2-oxo-2-thiophen-2-ylethyl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3339397
[2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4612640
6-bromo-8-methyl-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 60984137
N-(4-bromo-3-methylphenyl)-2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carboxamide
CID 19647775

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate (CID 17260647) is (2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate is COc1cccc(-c2cc(C(=O)OCC(=O)c3cccs3)c3cc(Br)cc(C)c3n2)c1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate?
The InChIKey is BYZOTHUGRXPBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO4S/c1-14-9-16(25)11-18-19(24(28)30-13-21(27)22-7-4-8-31-22)12-20(26-23(14)18)15-5-3-6-17(10-15)29-2/h3-12H,13H2,1-2H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate has a molecular weight of 496.38 g/mol, XLogP of 6.08, 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) 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 17260647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).