6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid

C17H14BrNO2S — CID 995260

IUPAC6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid
SMILESCCc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)s1
InChIInChI=1S/C17H14BrNO2S/c1-3-11-5-7-14(22-11)16-9(2)15(17(20)21)12-8-10(18)4-6-13(12)19-16/h4-8H,3H2,1-2H3,(H,20,21)
InChIKeyNNZWCNMLHBFTKG-UHFFFAOYSA-N
MW376.28 g/mol
LogP5.29
Rot. Bonds3

About 6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid

6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid (PubChem CID 995260) has the molecular formula C17H14BrNO2S and a molecular weight of 376.28 g/mol. Its IUPAC name is 6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid
PubChem CID995260
Molecular FormulaC17H14BrNO2S
Molecular Weight376.28 g/mol
Exact Mass374.99
IUPAC Name6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid
SMILESCCc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)s1
InChIInChI=1S/C17H14BrNO2S/c1-3-11-5-7-14(22-11)16-9(2)15(17(20)21)12-8-10(18)4-6-13(12)19-16/h4-8H,3H2,1-2H3,(H,20,21)
InChIKeyNNZWCNMLHBFTKG-UHFFFAOYSA-N
XLogP5.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.28
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-Methylthiophen-2-yl)quinoline-4-carboxylic acid
CID 673714
2-(Thiophen-2-yl)quinoline-4-carboxylic acid
CID 620452
2-(5-Chlorothiophen-2-yl)quinoline-4-carboxylic acid
CID 625773
2-(3-Bromophenyl)quinoline-4-carboxylic acid
CID 673699
6-Bromo-2-thien-2-ylquinoline-4-carboxylic acid
CID 755656
2-(5-Bromothiophen-2-yl)quinoline-4-carboxylic acid
CID 759120
6-Fluoro-2-thiophen-2-yl-quinoline-4-carboxylic acid
CID 860395
Methyl 2-thien-2-ylquinoline-4-carboxylate
CID 3577080
6-Bromo-2-(4-bromophenyl)quinoline-4-carboxylic acid
CID 1223599
Cinchoninic acid, 6-bromo-2-phenyl-
CID 208775
6-Bromo-2-methylquinoline-4-carboxylic acid
CID 305144
7-Bromo-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 710476

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid (CID 995260) is 6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid is CCc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)s1.
What is the InChIKey of 6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid?
The InChIKey is NNZWCNMLHBFTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2S/c1-3-11-5-7-14(22-11)16-9(2)15(17(20)21)12-8-10(18)4-6-13(12)19-16/h4-8H,3H2,1-2H3,(H,20,21).
What are the key properties of 6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid?
6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid has a molecular weight of 376.28 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(5-ethylthiophen-2-yl)-3-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 995260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).