2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium

C14H16BrClNO2S+ — CID 149418830

IUPAC2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium
SMILESC[S+](C)CCOCn1cc(Cl)c2cc(Br)ccc2c1=O
InChIInChI=1S/C14H16BrClNO2S/c1-20(2)6-5-19-9-17-8-13(16)12-7-10(15)3-4-11(12)14(17)18/h3-4,7-8H,5-6,9H2,1-2H3/q+1
InChIKeyYSSIOQXPVWQTCT-UHFFFAOYSA-N
MW377.71 g/mol
LogP3.27
Rot. Bonds5

About 2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium

2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium (PubChem CID 149418830) has the molecular formula C14H16BrClNO2S+ and a molecular weight of 377.71 g/mol. Its IUPAC name is 2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium.

Molecular Properties

Compound Name2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium
PubChem CID149418830
Molecular FormulaC14H16BrClNO2S+
Molecular Weight377.71 g/mol
Exact Mass375.98
IUPAC Name2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium
SMILESC[S+](C)CCOCn1cc(Cl)c2cc(Br)ccc2c1=O
InChIInChI=1S/C14H16BrClNO2S/c1-20(2)6-5-19-9-17-8-13(16)12-7-10(15)3-4-11(12)14(17)18/h3-4,7-8H,5-6,9H2,1-2H3/q+1
InChIKeyYSSIOQXPVWQTCT-UHFFFAOYSA-N
XLogP3.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.71
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium 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

4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one
CID 140829624
6-bromo-3-ethyl-1-(propoxymethyl)indole
CID 70847043
2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium
CID 162566498
6-bromo-2-methyl-1-oxoisoquinoline-4-carbaldehyde
CID 178046629
6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one
CID 22176113
7-bromo-3-[(4-bromo-2-chlorophenyl)methyl]quinazolin-4-one
CID 115626505
7-bromo-3-[2-(2-methylpropoxy)ethyl]quinazolin-4-one
CID 106455785
6-bromo-2-(3-chloropropyl)-1-oxoisoquinoline-4-carbaldehyde;phosphoryl trichloride
CID 160654667
(4-bromo-2-chlorophenyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 16591935
7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
CID 59420849
6-bromo-3-[2-(2-methoxyethylamino)ethyl]quinazolin-4-one
CID 62563601
2-(6-bromo-1-oxoisoquinolin-2-yl)ethyl dimethyl phosphite
CID 138464372

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium?
The IUPAC name of 2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium (CID 149418830) is 2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium.
What is the SMILES notation for 2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium?
The canonical SMILES for 2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium is C[S+](C)CCOCn1cc(Cl)c2cc(Br)ccc2c1=O.
What is the InChIKey of 2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium?
The InChIKey is YSSIOQXPVWQTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClNO2S/c1-20(2)6-5-19-9-17-8-13(16)12-7-10(15)3-4-11(12)14(17)18/h3-4,7-8H,5-6,9H2,1-2H3/q+1.
What are the key properties of 2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium?
2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium has a molecular weight of 377.71 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium is sourced from PubChem (CID 149418830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).