4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine

C21H15F3N2S2 — CID 154634196

IUPAC4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
SMILESCc1cccc(C)c1Sc1nnc(-c2cccc(C(F)(F)F)c2)c2sccc12
InChIInChI=1S/C21H15F3N2S2/c1-12-5-3-6-13(2)18(12)28-20-16-9-10-27-19(16)17(25-26-20)14-7-4-8-15(11-14)21(22,23)24/h3-11H,1-2H3
InChIKeyYNKTWVZHNMQMQU-UHFFFAOYSA-N
MW416.49 g/mol
LogP7.15
Rot. Bonds3

About 4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine

4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine (PubChem CID 154634196) has the molecular formula C21H15F3N2S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
PubChem CID154634196
Molecular FormulaC21H15F3N2S2
Molecular Weight416.49 g/mol
Exact Mass416.06
IUPAC Name4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
SMILESCc1cccc(C)c1Sc1nnc(-c2cccc(C(F)(F)F)c2)c2sccc12
InChIInChI=1S/C21H15F3N2S2/c1-12-5-3-6-13(2)18(12)28-20-16-9-10-27-19(16)17(25-26-20)14-7-4-8-15(11-14)21(22,23)24/h3-11H,1-2H3
InChIKeyYNKTWVZHNMQMQU-UHFFFAOYSA-N
XLogP7.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.49
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-Methylphenyl)methylthio]-6-thiophen-2-ylpyridazine
CID 12006192
7-[3-(Trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
CID 12898449
2-Benzyl-7-(4-fluoro-2-methylphenyl)thieno[2,3-d]pyridazine
CID 59346427
3-(4,4-Difluoro-5,5-dimethylthieno[2,3-c]pyridin-7-yl)thieno[2,3-c]pyridazine
CID 135152668
3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine
CID 135153102
4-Thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]benzo[g]phthalazine
CID 141525512
4-Thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]benzo[g]phthalazine
CID 141525544
4-Thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]benzo[g]phthalazine
CID 141525591
4-Chloro-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
CID 154634198
7-(3-Tert-butyl-4-fluorophenyl)-4-chlorothieno[2,3-d]pyridazine
CID 154634206
4,7-Bis[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
CID 154634760
4,7-Bis[3,5-bis(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
CID 154634761

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine?
The IUPAC name of 4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine (CID 154634196) is 4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine.
What is the SMILES notation for 4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine?
The canonical SMILES for 4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine is Cc1cccc(C)c1Sc1nnc(-c2cccc(C(F)(F)F)c2)c2sccc12.
What is the InChIKey of 4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine?
The InChIKey is YNKTWVZHNMQMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2S2/c1-12-5-3-6-13(2)18(12)28-20-16-9-10-27-19(16)17(25-26-20)14-7-4-8-15(11-14)21(22,23)24/h3-11H,1-2H3.
What are the key properties of 4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine?
4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine has a molecular weight of 416.49 g/mol, XLogP of 7.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)sulfanyl-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine is sourced from PubChem (CID 154634196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).