6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one

C19H18BrNO3S — CID 50915293

IUPAC6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(Br)cc2c(OCC2CCOCC2)c1-c1cccs1
InChIInChI=1S/C19H18BrNO3S/c20-13-3-4-15-14(10-13)18(24-11-12-5-7-23-8-6-12)17(19(22)21-15)16-2-1-9-25-16/h1-4,9-10,12H,5-8,11H2,(H,21,22)
InChIKeySJGFYKCZHZIHFS-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.82
Rot. Bonds4

About 6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one

6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one (PubChem CID 50915293) has the molecular formula C19H18BrNO3S and a molecular weight of 420.33 g/mol. Its IUPAC name is 6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one
PubChem CID50915293
Molecular FormulaC19H18BrNO3S
Molecular Weight420.33 g/mol
Exact Mass419.02
IUPAC Name6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(Br)cc2c(OCC2CCOCC2)c1-c1cccs1
InChIInChI=1S/C19H18BrNO3S/c20-13-3-4-15-14(10-13)18(24-11-12-5-7-23-8-6-12)17(19(22)21-15)16-2-1-9-25-16/h1-4,9-10,12H,5-8,11H2,(H,21,22)
InChIKeySJGFYKCZHZIHFS-UHFFFAOYSA-N
XLogP4.82
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
The IUPAC name of 6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one (CID 50915293) is 6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one is O=c1[nH]c2ccc(Br)cc2c(OCC2CCOCC2)c1-c1cccs1.
What is the InChIKey of 6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
The InChIKey is SJGFYKCZHZIHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO3S/c20-13-3-4-15-14(10-13)18(24-11-12-5-7-23-8-6-12)17(19(22)21-15)16-2-1-9-25-16/h1-4,9-10,12H,5-8,11H2,(H,21,22).
What are the key properties of 6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one?
6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one has a molecular weight of 420.33 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(oxan-4-ylmethoxy)-3-thiophen-2-yl-1H-quinolin-2-one is sourced from PubChem (CID 50915293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).