2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium

C21H17N4S+ — CID 156629485

IUPAC2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium
SMILES[2H]C([2H])([2H])c1n[n+](C)c(-c2sc3ccccc3c2C)c2nc3ccccc3nc12
InChIInChI=1S/C21H17N4S/c1-12-14-8-4-7-11-17(14)26-21(12)20-19-18(13(2)24-25(20)3)22-15-9-5-6-10-16(15)23-19/h4-11H,1-3H3/q+1/i2D3
InChIKeySDBJWBNAAOKMPT-BMSJAHLVSA-N
MW360.48 g/mol
LogP4.50
Rot. Bonds2

About 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium

2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium (PubChem CID 156629485) has the molecular formula C21H17N4S+ and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium
PubChem CID156629485
Molecular FormulaC21H17N4S+
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Name2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium
SMILES[2H]C([2H])([2H])c1n[n+](C)c(-c2sc3ccccc3c2C)c2nc3ccccc3nc12
InChIInChI=1S/C21H17N4S/c1-12-14-8-4-7-11-17(14)26-21(12)20-19-18(13(2)24-25(20)3)22-15-9-5-6-10-16(15)23-19/h4-11H,1-3H3/q+1/i2D3
InChIKeySDBJWBNAAOKMPT-BMSJAHLVSA-N
XLogP4.50
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium 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

2,3,6-trimethyl-5-(3-methyl-1-benzothiophen-2-yl)-8-(trideuteriomethyl)pyrazino[2,3-d]pyridazin-6-ium
CID 156629462
2-(3-methyl-1-benzothiophen-2-yl)quinoxaline
CID 14099248
CID 123801597
CID 123801597
2-(3-methyl-1-benzothiophen-2-yl)pyridine
CID 58084654
1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline
CID 156629457
14-methyl-13-(3-methyl-1-benzothiophen-2-yl)-17-thia-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 140871224
2-bromo-3-methyl-5-(3-methyl-1-benzothiophen-2-yl)-1-benzothiophene
CID 163803918
2-ethyl-3,4,5-trimethyl-6-(3-methyl-1-benzothiophen-2-yl)pyridine
CID 91230054
trimethyl-[1-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinolin-1-ium-4-yl]silane
CID 166054887
2-methyl-[1]benzothiolo[3,2-b]pyridine
CID 15441450
ethane;2-methyl-[1]benzothiolo[3,2-b]pyridine
CID 145072070
2-fluoro-4-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118245250

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium?
The IUPAC name of 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium (CID 156629485) is 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium.
What is the SMILES notation for 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium?
The canonical SMILES for 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium is [2H]C([2H])([2H])c1n[n+](C)c(-c2sc3ccccc3c2C)c2nc3ccccc3nc12.
What is the InChIKey of 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium?
The InChIKey is SDBJWBNAAOKMPT-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H17N4S/c1-12-14-8-4-7-11-17(14)26-21(12)20-19-18(13(2)24-25(20)3)22-15-9-5-6-10-16(15)23-19/h4-11H,1-3H3/q+1/i2D3.
What are the key properties of 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium?
2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium has a molecular weight of 360.48 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxalin-2-ium is sourced from PubChem (CID 156629485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).