5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one

C19H12F3N3O2S — CID 90416844

IUPAC5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one
SMILESCn1nc(-c2cccc(OC(F)(F)F)c2)c2scc(-c3ccncc3)c2c1=O
InChIInChI=1S/C19H12F3N3O2S/c1-25-18(26)15-14(11-5-7-23-8-6-11)10-28-17(15)16(24-25)12-3-2-4-13(9-12)27-19(20,21)22/h2-10H,1H3
InChIKeySMXDLNNVGVTRJC-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.62
Rot. Bonds3

About 5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one

5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one (PubChem CID 90416844) has the molecular formula C19H12F3N3O2S and a molecular weight of 403.39 g/mol. Its IUPAC name is 5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one
PubChem CID90416844
Molecular FormulaC19H12F3N3O2S
Molecular Weight403.39 g/mol
Exact Mass403.06
IUPAC Name5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one
SMILESCn1nc(-c2cccc(OC(F)(F)F)c2)c2scc(-c3ccncc3)c2c1=O
InChIInChI=1S/C19H12F3N3O2S/c1-25-18(26)15-14(11-5-7-23-8-6-11)10-28-17(15)16(24-25)12-3-2-4-13(9-12)27-19(20,21)22/h2-10H,1H3
InChIKeySMXDLNNVGVTRJC-UHFFFAOYSA-N
XLogP4.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one?
The IUPAC name of 5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one (CID 90416844) is 5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one.
What is the SMILES notation for 5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one?
The canonical SMILES for 5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one is Cn1nc(-c2cccc(OC(F)(F)F)c2)c2scc(-c3ccncc3)c2c1=O.
What is the InChIKey of 5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one?
The InChIKey is SMXDLNNVGVTRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2S/c1-25-18(26)15-14(11-5-7-23-8-6-11)10-28-17(15)16(24-25)12-3-2-4-13(9-12)27-19(20,21)22/h2-10H,1H3.
What are the key properties of 5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one?
5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one has a molecular weight of 403.39 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-pyridin-4-yl-7-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyridazin-4-one is sourced from PubChem (CID 90416844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).