5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one

C14H11F3N4OS — CID 126806517

IUPAC5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(C=Cc3nccn3CC(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C14H11F3N4OS/c1-8-6-23-13-11(8)12(22)19-9(20-13)2-3-10-18-4-5-21(10)7-14(15,16)17/h2-6H,7H2,1H3,(H,19,20,22)
InChIKeyFLEGJZVOIHWRNR-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.22
Rot. Bonds3

About 5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 126806517) has the molecular formula C14H11F3N4OS and a molecular weight of 340.33 g/mol. Its IUPAC name is 5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID126806517
Molecular FormulaC14H11F3N4OS
Molecular Weight340.33 g/mol
Exact Mass340.06
IUPAC Name5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(C=Cc3nccn3CC(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C14H11F3N4OS/c1-8-6-23-13-11(8)12(22)19-9(20-13)2-3-10-18-4-5-21(10)7-14(15,16)17/h2-6H,7H2,1H3,(H,19,20,22)
InChIKeyFLEGJZVOIHWRNR-UHFFFAOYSA-N
XLogP3.22
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 126806517) is 5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(C=Cc3nccn3CC(F)(F)F)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FLEGJZVOIHWRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4OS/c1-8-6-23-13-11(8)12(22)19-9(20-13)2-3-10-18-4-5-21(10)7-14(15,16)17/h2-6H,7H2,1H3,(H,19,20,22).
What are the key properties of 5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 340.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126806517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).