3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one

C17H14BrNOS — CID 166443965

IUPAC3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one
SMILESCCn1cc(Sc2ccc(Br)cc2)c(=O)c2ccccc21
InChIInChI=1S/C17H14BrNOS/c1-2-19-11-16(21-13-9-7-12(18)8-10-13)17(20)14-5-3-4-6-15(14)19/h3-11H,2H2,1H3
InChIKeyHTRNAAHBUVWEMT-UHFFFAOYSA-N
MW360.28 g/mol
LogP4.94
Rot. Bonds3

About 3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one

3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one (PubChem CID 166443965) has the molecular formula C17H14BrNOS and a molecular weight of 360.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one
PubChem CID166443965
Molecular FormulaC17H14BrNOS
Molecular Weight360.28 g/mol
Exact Mass359.00
IUPAC Name3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one
SMILESCCn1cc(Sc2ccc(Br)cc2)c(=O)c2ccccc21
InChIInChI=1S/C17H14BrNOS/c1-2-19-11-16(21-13-9-7-12(18)8-10-13)17(20)14-5-3-4-6-15(14)19/h3-11H,2H2,1H3
InChIKeyHTRNAAHBUVWEMT-UHFFFAOYSA-N
XLogP4.94
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one (CID 166443965) is 3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one is CCn1cc(Sc2ccc(Br)cc2)c(=O)c2ccccc21.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one?
The InChIKey is HTRNAAHBUVWEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNOS/c1-2-19-11-16(21-13-9-7-12(18)8-10-13)17(20)14-5-3-4-6-15(14)19/h3-11H,2H2,1H3.
What are the key properties of 3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one?
3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one has a molecular weight of 360.28 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-1-ethylquinolin-4-one is sourced from PubChem (CID 166443965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).