1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline

C19H9F3N4S — CID 156629434

IUPAC1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline
SMILESFC(F)(F)c1nnc(-c2cc3ccccc3s2)c2nc3ccccc3nc12
InChIInChI=1S/C19H9F3N4S/c20-19(21,22)18-17-16(23-11-6-2-3-7-12(11)24-17)15(25-26-18)14-9-10-5-1-4-8-13(10)27-14/h1-9H
InChIKeyLYZMEKSNVSKQGY-UHFFFAOYSA-N
MW382.37 g/mol
LogP5.47
Rot. Bonds1

About 1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline

1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline (PubChem CID 156629434) has the molecular formula C19H9F3N4S and a molecular weight of 382.37 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline
PubChem CID156629434
Molecular FormulaC19H9F3N4S
Molecular Weight382.37 g/mol
Exact Mass382.05
IUPAC Name1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline
SMILESFC(F)(F)c1nnc(-c2cc3ccccc3s2)c2nc3ccccc3nc12
InChIInChI=1S/C19H9F3N4S/c20-19(21,22)18-17-16(23-11-6-2-3-7-12(11)24-17)15(25-26-18)14-9-10-5-1-4-8-13(10)27-14/h1-9H
InChIKeyLYZMEKSNVSKQGY-UHFFFAOYSA-N
XLogP5.47
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.37
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline
CID 156629457
1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine
CID 155760230
3-(1-benzothiophen-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine
CID 158929789
1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 155760256
2-(1-benzothiophen-2-yl)-4-methylquinoline
CID 71817881
4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine
CID 155760302
tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium
CID 173112799
5-(1-benzothiophen-2-yl)pyrido[3,4-b]pyrazine
CID 170567146
6-(1-benzothiophen-2-yl)indolo[1,2-a]quinoxaline
CID 162406863
1-(1-benzothiophen-2-yl)-4-propan-2-ylbenzo[g]phthalazine
CID 155760279
2-chrysen-2-yl-1-benzothiophene
CID 58362123
1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine
CID 157318003

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline?
The IUPAC name of 1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline (CID 156629434) is 1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline is FC(F)(F)c1nnc(-c2cc3ccccc3s2)c2nc3ccccc3nc12.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline?
The InChIKey is LYZMEKSNVSKQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F3N4S/c20-19(21,22)18-17-16(23-11-6-2-3-7-12(11)24-17)15(25-26-18)14-9-10-5-1-4-8-13(10)27-14/h1-9H.
What are the key properties of 1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline?
1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline has a molecular weight of 382.37 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline is sourced from PubChem (CID 156629434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).