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

C19H12N4S — CID 156629457

IUPAC1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline
SMILES[2H]C([2H])([2H])c1nnc(-c2cc3ccccc3s2)c2nc3ccccc3nc12
InChIInChI=1S/C19H12N4S/c1-11-17-19(21-14-8-4-3-7-13(14)20-17)18(23-22-11)16-10-12-6-2-5-9-15(12)24-16/h2-10H,1H3/i1D3
InChIKeyPEOQGSDVXIPRSQ-FIBGUPNXSA-N
MW331.42 g/mol
LogP4.76
Rot. Bonds2

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

1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline (PubChem CID 156629457) has the molecular formula C19H12N4S and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline
PubChem CID156629457
Molecular FormulaC19H12N4S
Molecular Weight331.42 g/mol
Exact Mass331.10
IUPAC Name1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline
SMILES[2H]C([2H])([2H])c1nnc(-c2cc3ccccc3s2)c2nc3ccccc3nc12
InChIInChI=1S/C19H12N4S/c1-11-17-19(21-14-8-4-3-7-13(14)20-17)18(23-22-11)16-10-12-6-2-5-9-15(12)24-16/h2-10H,1H3/i1D3
InChIKeyPEOQGSDVXIPRSQ-FIBGUPNXSA-N
XLogP4.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.76
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-(trifluoromethyl)pyridazino[4,5-b]quinoxaline
CID 156629434
4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine
CID 155760302
1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 155760256
2-(1-benzothiophen-2-yl)-4-methylquinoline
CID 71817881
1-(1-benzothiophen-2-yl)-4-propan-2-ylbenzo[g]phthalazine
CID 155760279
5-(1-benzothiophen-2-yl)pyrido[3,4-b]pyrazine
CID 170567146
3-(1-benzothiophen-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine
CID 158929789
6-(1-benzothiophen-2-yl)indolo[1,2-a]quinoxaline
CID 162406863
2-(5-methylthiophen-2-yl)-1-benzothiophene
CID 23543358
2-(2,6-dimethylphenyl)-1-benzothiophene
CID 641356
3-(1-benzothiophen-2-yl)-4-methyl-1,2-oxazol-5-amine
CID 61406979
2-(1-benzothiophen-2-yl)-5-methyl-1,3,4-oxadiazole
CID 158204466

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline?
The IUPAC name of 1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline (CID 156629457) is 1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline is [2H]C([2H])([2H])c1nnc(-c2cc3ccccc3s2)c2nc3ccccc3nc12.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline?
The InChIKey is PEOQGSDVXIPRSQ-FIBGUPNXSA-N. The full InChI is InChI=1S/C19H12N4S/c1-11-17-19(21-14-8-4-3-7-13(14)20-17)18(23-22-11)16-10-12-6-2-5-9-15(12)24-16/h2-10H,1H3/i1D3.
What are the key properties of 1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline?
1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline has a molecular weight of 331.42 g/mol, XLogP of 4.76, 2 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-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline is sourced from PubChem (CID 156629457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).