6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate

C17H11BrNO2S- — CID 6959218

IUPAC6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate
SMILESCSc1ccc(-c2cc(C(=O)[O-])c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C17H12BrNO2S/c1-22-12-5-2-10(3-6-12)16-9-14(17(20)21)13-8-11(18)4-7-15(13)19-16/h2-9H,1H3,(H,20,21)/p-1
InChIKeyOAIOJQPKEDIYKB-UHFFFAOYSA-M
MW373.25 g/mol
LogP3.75
Rot. Bonds3

About 6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate

6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate (PubChem CID 6959218) has the molecular formula C17H11BrNO2S- and a molecular weight of 373.25 g/mol. Its IUPAC name is 6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate
PubChem CID6959218
Molecular FormulaC17H11BrNO2S-
Molecular Weight373.25 g/mol
Exact Mass371.97
IUPAC Name6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate
SMILESCSc1ccc(-c2cc(C(=O)[O-])c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C17H12BrNO2S/c1-22-12-5-2-10(3-6-12)16-9-14(17(20)21)13-8-11(18)4-7-15(13)19-16/h2-9H,1H3,(H,20,21)/p-1
InChIKeyOAIOJQPKEDIYKB-UHFFFAOYSA-M
XLogP3.75
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-2-phenylquinoline-4-carboxylate
CID 6974957
2-(4-bromophenyl)-6-fluoroquinoline-4-carboxylate
CID 4512118
potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate
CID 23711749
6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxylate
CID 5103273
2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate
CID 4543838
6-fluoro-2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7452999
6-bromo-2-(2,4-dimethylphenyl)quinoline-4-carboxylate
CID 4747845
potassium 6-bromo-2-(5-bromothiophen-2-yl)quinoline-4-carboxylate
CID 23711748
2-[4-(4-carboxylatoquinolin-2-yl)phenyl]quinoline-4-carboxylate
CID 3109026
6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride
CID 46779263
methyl 6-bromo-2-pyridin-4-ylquinoline-4-carboxylate
CID 17255626
propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1379079

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate?
The IUPAC name of 6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate (CID 6959218) is 6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for 6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate?
The canonical SMILES for 6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate is CSc1ccc(-c2cc(C(=O)[O-])c3cc(Br)ccc3n2)cc1.
What is the InChIKey of 6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate?
The InChIKey is OAIOJQPKEDIYKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12BrNO2S/c1-22-12-5-2-10(3-6-12)16-9-14(17(20)21)13-8-11(18)4-7-15(13)19-16/h2-9H,1H3,(H,20,21)/p-1.
What are the key properties of 6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate?
6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate has a molecular weight of 373.25 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 6959218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).