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

C21H14F3N4S+ — CID 156629510

IUPAC2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium
SMILESCc1c(-c2c3nc4ccccc4nc3c(C(F)(F)F)n[n+]2C)sc2ccccc12
InChIInChI=1S/C21H14F3N4S/c1-11-12-7-3-6-10-15(12)29-19(11)18-16-17(20(21(22,23)24)27-28(18)2)26-14-9-5-4-8-13(14)25-16/h3-10H,1-2H3/q+1
InChIKeyISZZIPHWCDJJGL-UHFFFAOYSA-N
MW411.43 g/mol
LogP5.21
Rot. Bonds1

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

2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium (PubChem CID 156629510) has the molecular formula C21H14F3N4S+ and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium
PubChem CID156629510
Molecular FormulaC21H14F3N4S+
Molecular Weight411.43 g/mol
Exact Mass411.09
IUPAC Name2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium
SMILESCc1c(-c2c3nc4ccccc4nc3c(C(F)(F)F)n[n+]2C)sc2ccccc12
InChIInChI=1S/C21H14F3N4S/c1-11-12-7-3-6-10-15(12)29-19(11)18-16-17(20(21(22,23)24)27-28(18)2)26-14-9-5-4-8-13(14)25-16/h3-10H,1-2H3/q+1
InChIKeyISZZIPHWCDJJGL-UHFFFAOYSA-N
XLogP5.21
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 55.21
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-(trifluoromethyl)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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium?
The IUPAC name of 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium (CID 156629510) is 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium.
What is the SMILES notation for 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium?
The canonical SMILES for 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium is Cc1c(-c2c3nc4ccccc4nc3c(C(F)(F)F)n[n+]2C)sc2ccccc12.
What is the InChIKey of 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium?
The InChIKey is ISZZIPHWCDJJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N4S/c1-11-12-7-3-6-10-15(12)29-19(11)18-16-17(20(21(22,23)24)27-28(18)2)26-14-9-5-4-8-13(14)25-16/h3-10H,1-2H3/q+1.
What are the key properties of 2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium?
2-methyl-1-(3-methyl-1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium has a molecular weight of 411.43 g/mol, XLogP of 5.21, 1 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-(trifluoromethyl)pyridazino[4,5-b]quinoxalin-2-ium is sourced from PubChem (CID 156629510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).