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

C13H7F3N2O2S — CID 136941685

IUPAC6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2cc(-c3ccc(OC(F)(F)F)cc3)sc12
InChIInChI=1S/C13H7F3N2O2S/c14-13(15,16)20-8-3-1-7(2-4-8)10-5-9-11(21-10)12(19)18-6-17-9/h1-6H,(H,17,18,19)
InChIKeyVPPNSOCKNBEYOS-UHFFFAOYSA-N
MW312.27 g/mol
LogP3.55
Rot. Bonds2

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

6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136941685) has the molecular formula C13H7F3N2O2S and a molecular weight of 312.27 g/mol. Its IUPAC name is 6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136941685
Molecular FormulaC13H7F3N2O2S
Molecular Weight312.27 g/mol
Exact Mass312.02
IUPAC Name6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2cc(-c3ccc(OC(F)(F)F)cc3)sc12
InChIInChI=1S/C13H7F3N2O2S/c14-13(15,16)20-8-3-1-7(2-4-8)10-5-9-11(21-10)12(19)18-6-17-9/h1-6H,(H,17,18,19)
InChIKeyVPPNSOCKNBEYOS-UHFFFAOYSA-N
XLogP3.55
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 133091567
4-[4-(trifluoromethoxy)phenoxy]-1H-pyrimidin-6-one
CID 103241999
6-(2-bromo-5-iodophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136890194
6-(4-fluoro-2-nitrophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136914259
6-oxo-4-[3-(trifluoromethoxy)phenyl]-1H-pyrimidine-5-carbonitrile
CID 135524484
2-[4-(trifluoromethoxy)phenyl]-1H-pyridin-4-one
CID 53229611
2-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
CID 11681177
[3-[4-(trifluoromethoxy)phenyl]phenyl]methylazanide
CID 157271933
4-oxo-3H-thieno[3,2-d]pyrimidine-6-carboxamide
CID 140675008
6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene
CID 90343137
5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole
CID 175871586
2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-6-ol
CID 146526475

Frequently Asked Questions

What is the IUPAC name of 6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136941685) is 6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2cc(-c3ccc(OC(F)(F)F)cc3)sc12.
What is the InChIKey of 6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is VPPNSOCKNBEYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2S/c14-13(15,16)20-8-3-1-7(2-4-8)10-5-9-11(21-10)12(19)18-6-17-9/h1-6H,(H,17,18,19).
What are the key properties of 6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one?
6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 312.27 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethoxy)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136941685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).