3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one

C14H13F3N4OS — CID 23242060

IUPAC3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(C(F)(F)F)n(-c2nc3sc(C)c(C)c3c(=O)n2C)n1
InChIInChI=1S/C14H13F3N4OS/c1-6-5-9(14(15,16)17)21(19-6)13-18-11-10(12(22)20(13)4)7(2)8(3)23-11/h5H,1-4H3
InChIKeyKPIIAQLTARHWNM-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.12
Rot. Bonds1

About 3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one

3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 23242060) has the molecular formula C14H13F3N4OS and a molecular weight of 342.35 g/mol. Its IUPAC name is 3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one
PubChem CID23242060
Molecular FormulaC14H13F3N4OS
Molecular Weight342.35 g/mol
Exact Mass342.08
IUPAC Name3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(C(F)(F)F)n(-c2nc3sc(C)c(C)c3c(=O)n2C)n1
InChIInChI=1S/C14H13F3N4OS/c1-6-5-9(14(15,16)17)21(19-6)13-18-11-10(12(22)20(13)4)7(2)8(3)23-11/h5H,1-4H3
InChIKeyKPIIAQLTARHWNM-UHFFFAOYSA-N
XLogP3.12
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one (CID 23242060) is 3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one is Cc1cc(C(F)(F)F)n(-c2nc3sc(C)c(C)c3c(=O)n2C)n1.
What is the InChIKey of 3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KPIIAQLTARHWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4OS/c1-6-5-9(14(15,16)17)21(19-6)13-18-11-10(12(22)20(13)4)7(2)8(3)23-11/h5H,1-4H3.
What are the key properties of 3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one?
3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 342.35 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23242060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).