2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one

C19H16BrN3O3S — CID 164960572

IUPAC2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one
SMILESCCOSOc1c(-n2ccc3cc(C)ccc3c2=O)nc2ccc(Br)cn12
InChIInChI=1S/C19H16BrN3O3S/c1-3-25-27-26-19-17(21-16-7-5-14(20)11-23(16)19)22-9-8-13-10-12(2)4-6-15(13)18(22)24/h4-11H,3H2,1-2H3
InChIKeyBUAHDWUPUCCPEO-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.69
Rot. Bonds5

About 2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one

2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one (PubChem CID 164960572) has the molecular formula C19H16BrN3O3S and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one
PubChem CID164960572
Molecular FormulaC19H16BrN3O3S
Molecular Weight446.33 g/mol
Exact Mass445.01
IUPAC Name2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one
SMILESCCOSOc1c(-n2ccc3cc(C)ccc3c2=O)nc2ccc(Br)cn12
InChIInChI=1S/C19H16BrN3O3S/c1-3-25-27-26-19-17(21-16-7-5-14(20)11-23(16)19)22-9-8-13-10-12(2)4-6-15(13)18(22)24/h4-11H,3H2,1-2H3
InChIKeyBUAHDWUPUCCPEO-UHFFFAOYSA-N
XLogP4.69
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.69
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 2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-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

6-bromo-3-ethoxysulfanyloxy-2-fluoroimidazo[1,2-a]pyridine
CID 164816748
3-(6-bromo-3-ethylsulfanylimidazo[1,2-a]pyridin-2-yl)-7-methylquinazolin-4-one
CID 165064778
3-(6-bromo-3-ethoxysulfanyloxyquinolin-2-yl)-7-methylquinazolin-4-one
CID 165084485
2-[3-ethoxysulfanyloxy-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,5-dimethylpyrazolo[3,4-b]pyridin-3-one
CID 163790798
6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 144586770
6-(5-ethoxy-3-ethoxysulfanyloxy-2-pyridinyl)-2-methylimidazo[1,2-c]pyrimidin-5-one
CID 161271896
7-bromo-2-ethyl-3-methoxypyrido[1,2-a]pyrimidin-4-one
CID 144979672
6-[5-(4-ethoxyphenyl)-3-ethoxysulfanyloxy-2-pyridinyl]-2-methylimidazo[1,2-c]pyrimidin-5-one
CID 167560288
2-bromo-8-methylpyrido[2,1-b]quinazolin-11-one
CID 12562121
2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite
CID 138464372
ethyl 3-amino-6-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 82055311
ethyl 6-bromo-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 75365536

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one?
The IUPAC name of 2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one (CID 164960572) is 2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one.
What is the SMILES notation for 2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one?
The canonical SMILES for 2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one is CCOSOc1c(-n2ccc3cc(C)ccc3c2=O)nc2ccc(Br)cn12.
What is the InChIKey of 2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one?
The InChIKey is BUAHDWUPUCCPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3S/c1-3-25-27-26-19-17(21-16-7-5-14(20)11-23(16)19)22-9-8-13-10-12(2)4-6-15(13)18(22)24/h4-11H,3H2,1-2H3.
What are the key properties of 2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one?
2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one has a molecular weight of 446.33 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-ethoxysulfanyloxyimidazo[1,2-a]pyridin-2-yl)-6-methylisoquinolin-1-one is sourced from PubChem (CID 164960572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).