6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one

C20H13F3N2O2S — CID 68711194

IUPAC6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one
SMILESO=c1c2sc(-c3ccc(C(F)(F)F)cc3)cc2cnn1Cc1cccc(O)c1
InChIInChI=1S/C20H13F3N2O2S/c21-20(22,23)15-6-4-13(5-7-15)17-9-14-10-24-25(19(27)18(14)28-17)11-12-2-1-3-16(26)8-12/h1-10,26H,11H2
InChIKeyKIOCKLWFNVTREX-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.90
Rot. Bonds3

About 6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one

6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one (PubChem CID 68711194) has the molecular formula C20H13F3N2O2S and a molecular weight of 402.40 g/mol. Its IUPAC name is 6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one
PubChem CID68711194
Molecular FormulaC20H13F3N2O2S
Molecular Weight402.40 g/mol
Exact Mass402.06
IUPAC Name6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one
SMILESO=c1c2sc(-c3ccc(C(F)(F)F)cc3)cc2cnn1Cc1cccc(O)c1
InChIInChI=1S/C20H13F3N2O2S/c21-20(22,23)15-6-4-13(5-7-15)17-9-14-10-24-25(19(27)18(14)28-17)11-12-2-1-3-16(26)8-12/h1-10,26H,11H2
InChIKeyKIOCKLWFNVTREX-UHFFFAOYSA-N
XLogP4.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one?
The IUPAC name of 6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one (CID 68711194) is 6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one.
What is the SMILES notation for 6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one?
The canonical SMILES for 6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one is O=c1c2sc(-c3ccc(C(F)(F)F)cc3)cc2cnn1Cc1cccc(O)c1.
What is the InChIKey of 6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one?
The InChIKey is KIOCKLWFNVTREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O2S/c21-20(22,23)15-6-4-13(5-7-15)17-9-14-10-24-25(19(27)18(14)28-17)11-12-2-1-3-16(26)8-12/h1-10,26H,11H2.
What are the key properties of 6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one?
6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one has a molecular weight of 402.40 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazin-7-one is sourced from PubChem (CID 68711194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).