5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one

C15H11F3N2OS — CID 71747650

IUPAC5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H11F3N2OS/c1-7-8(2)22-14-11(7)13(21)19-12(20-14)9-3-5-10(6-4-9)15(16,17)18/h3-6H,1-2H3,(H,19,20,21)
InChIKeyPHEQMMMPNJPDAD-UHFFFAOYSA-N
MW324.33 g/mol
LogP4.29
Rot. Bonds1

About 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 71747650) has the molecular formula C15H11F3N2OS and a molecular weight of 324.33 g/mol. Its IUPAC name is 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID71747650
Molecular FormulaC15H11F3N2OS
Molecular Weight324.33 g/mol
Exact Mass324.05
IUPAC Name5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C15H11F3N2OS/c1-7-8(2)22-14-11(7)13(21)19-12(20-14)9-3-5-10(6-4-9)15(16,17)18/h3-6H,1-2H3,(H,19,20,21)
InChIKeyPHEQMMMPNJPDAD-UHFFFAOYSA-N
XLogP4.29
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 71747650) is 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PHEQMMMPNJPDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS/c1-7-8(2)22-14-11(7)13(21)19-12(20-14)9-3-5-10(6-4-9)15(16,17)18/h3-6H,1-2H3,(H,19,20,21).
What are the key properties of 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 324.33 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 71747650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).