4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine

C25H23F3N2OS — CID 154634200

IUPAC4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
SMILESCC(C)c1cccc(C(C)C)c1Oc1nnc(-c2cccc(C(F)(F)F)c2)c2sccc12
InChIInChI=1S/C25H23F3N2OS/c1-14(2)18-9-6-10-19(15(3)4)22(18)31-24-20-11-12-32-23(20)21(29-30-24)16-7-5-8-17(13-16)25(26,27)28/h5-15H,1-4H3
InChIKeyFWHRFPLOTNRMQY-UHFFFAOYSA-N
MW456.53 g/mol
LogP8.42
Rot. Bonds5

About 4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine

4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine (PubChem CID 154634200) has the molecular formula C25H23F3N2OS and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine.

Molecular Properties

Compound Name4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
PubChem CID154634200
Molecular FormulaC25H23F3N2OS
Molecular Weight456.53 g/mol
Exact Mass456.15
IUPAC Name4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
SMILESCC(C)c1cccc(C(C)C)c1Oc1nnc(-c2cccc(C(F)(F)F)c2)c2sccc12
InChIInChI=1S/C25H23F3N2OS/c1-14(2)18-9-6-10-19(15(3)4)22(18)31-24-20-11-12-32-23(20)21(29-30-24)16-7-5-8-17(13-16)25(26,27)28/h5-15H,1-4H3
InChIKeyFWHRFPLOTNRMQY-UHFFFAOYSA-N
XLogP8.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine?
The IUPAC name of 4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine (CID 154634200) is 4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine.
What is the SMILES notation for 4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine?
The canonical SMILES for 4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine is CC(C)c1cccc(C(C)C)c1Oc1nnc(-c2cccc(C(F)(F)F)c2)c2sccc12.
What is the InChIKey of 4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine?
The InChIKey is FWHRFPLOTNRMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2OS/c1-14(2)18-9-6-10-19(15(3)4)22(18)31-24-20-11-12-32-23(20)21(29-30-24)16-7-5-8-17(13-16)25(26,27)28/h5-15H,1-4H3.
What are the key properties of 4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine?
4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine has a molecular weight of 456.53 g/mol, XLogP of 8.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-di(propan-2-yl)phenoxy]-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine is sourced from PubChem (CID 154634200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).