3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one

C20H16BrN3O3S — CID 165084485

IUPAC3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one
SMILESCCOSOc1cc2cc(Br)ccc2nc1-n1cnc2cc(C)ccc2c1=O
InChIInChI=1S/C20H16BrN3O3S/c1-3-26-28-27-18-10-13-9-14(21)5-7-16(13)23-19(18)24-11-22-17-8-12(2)4-6-15(17)20(24)25/h4-11H,3H2,1-2H3
InChIKeyVQTSSSUVTKPHNQ-UHFFFAOYSA-N
MW458.34 g/mol
LogP4.98
Rot. Bonds5

About 3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one

3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one (PubChem CID 165084485) has the molecular formula C20H16BrN3O3S and a molecular weight of 458.34 g/mol. Its IUPAC name is 3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one.

Molecular Properties

Compound Name3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one
PubChem CID165084485
Molecular FormulaC20H16BrN3O3S
Molecular Weight458.34 g/mol
Exact Mass457.01
IUPAC Name3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one
SMILESCCOSOc1cc2cc(Br)ccc2nc1-n1cnc2cc(C)ccc2c1=O
InChIInChI=1S/C20H16BrN3O3S/c1-3-26-28-27-18-10-13-9-14(21)5-7-16(13)23-19(18)24-11-22-17-8-12(2)4-6-15(17)20(24)25/h4-11H,3H2,1-2H3
InChIKeyVQTSSSUVTKPHNQ-UHFFFAOYSA-N
XLogP4.98
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-7-methylquinazolin-4-one
CID 165064778
2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one
CID 164960572
7-bromo-3-[2-(2-methylpropoxy)ethyl]quinazolin-4-one
CID 106455785
3-ethyl-6-methylquinazolin-4-one
CID 70641598
6-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]quinazolin-4-one
CID 7488393
3-(2-hydroxypropyl)-7-methylquinazolin-4-one
CID 117264166
ethyl 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-4-methylbenzenesulfonate
CID 87740591
3-(2-aminoethyl)-7-methylquinazolin-4-one
CID 117264406
3-(2-hydroxyethyl)-7-methylquinazolin-4-one
CID 117264165
ethane;2,3,7-trimethylquinazolin-4-one
CID 177158450
7-chloro-3-(4-methylphenyl)quinazolin-4-one
CID 11334739
2-(5-bromo-3-ethoxysulfanyloxy-2-pyridinyl)-7-methylimidazo[1,2-a]pyridine
CID 158060267

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one?
The IUPAC name of 3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one (CID 165084485) is 3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one.
What is the SMILES notation for 3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one?
The canonical SMILES for 3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one is CCOSOc1cc2cc(Br)ccc2nc1-n1cnc2cc(C)ccc2c1=O.
What is the InChIKey of 3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one?
The InChIKey is VQTSSSUVTKPHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3S/c1-3-26-28-27-18-10-13-9-14(21)5-7-16(13)23-19(18)24-11-22-17-8-12(2)4-6-15(17)20(24)25/h4-11H,3H2,1-2H3.
What are the key properties of 3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one?
3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one has a molecular weight of 458.34 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one is sourced from PubChem (CID 165084485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).