3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid

C22H12BrCl2NO2S — CID 3722338

IUPAC3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1c(Sc2ccc(Br)cc2)c(-c2ccc(Cl)cc2Cl)nc2ccccc12
InChIInChI=1S/C22H12BrCl2NO2S/c23-12-5-8-14(9-6-12)29-21-19(22(27)28)16-3-1-2-4-18(16)26-20(21)15-10-7-13(24)11-17(15)25/h1-11H,(H,27,28)
InChIKeyIMVJHRCQPMVHBZ-UHFFFAOYSA-N
MW505.22 g/mol
LogP7.82
Rot. Bonds4

About 3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid

3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid (PubChem CID 3722338) has the molecular formula C22H12BrCl2NO2S and a molecular weight of 505.22 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid
PubChem CID3722338
Molecular FormulaC22H12BrCl2NO2S
Molecular Weight505.22 g/mol
Exact Mass502.91
IUPAC Name3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1c(Sc2ccc(Br)cc2)c(-c2ccc(Cl)cc2Cl)nc2ccccc12
InChIInChI=1S/C22H12BrCl2NO2S/c23-12-5-8-14(9-6-12)29-21-19(22(27)28)16-3-1-2-4-18(16)26-20(21)15-10-7-13(24)11-17(15)25/h1-11H,(H,27,28)
InChIKeyIMVJHRCQPMVHBZ-UHFFFAOYSA-N
XLogP7.82
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.22
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid (CID 3722338) is 3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid is O=C(O)c1c(Sc2ccc(Br)cc2)c(-c2ccc(Cl)cc2Cl)nc2ccccc12.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid?
The InChIKey is IMVJHRCQPMVHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrCl2NO2S/c23-12-5-8-14(9-6-12)29-21-19(22(27)28)16-3-1-2-4-18(16)26-20(21)15-10-7-13(24)11-17(15)25/h1-11H,(H,27,28).
What are the key properties of 3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid?
3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid has a molecular weight of 505.22 g/mol, XLogP of 7.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-2-(2,4-dichlorophenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 3722338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).