2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one

C13H11F3N2OS — CID 71819164

IUPAC2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=C1NC(c2ccc(C(F)(F)F)cc2)=NC2CSCC12
InChIInChI=1S/C13H11F3N2OS/c14-13(15,16)8-3-1-7(2-4-8)11-17-10-6-20-5-9(10)12(19)18-11/h1-4,9-10H,5-6H2,(H,17,18,19)
InChIKeyIMGVRRFHXDRFEY-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.31
Rot. Bonds1

About 2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one

2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 71819164) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID71819164
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESO=C1NC(c2ccc(C(F)(F)F)cc2)=NC2CSCC12
InChIInChI=1S/C13H11F3N2OS/c14-13(15,16)8-3-1-7(2-4-8)11-17-10-6-20-5-9(10)12(19)18-11/h1-4,9-10H,5-6H2,(H,17,18,19)
InChIKeyIMGVRRFHXDRFEY-UHFFFAOYSA-N
XLogP2.31
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

Xav-939
CID 135418940
2-[4-(Trifluoromethyl)phenyl]-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-4-one
CID 136244504
2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-3H-thiopyrano[4,3-d]pyrimidine-4,5-dione
CID 137637696
3-Methyl-10-phenyl-7-thia-3,9,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),9-dien-12-one
CID 177374039
2-(2,5-difluorophenyl)-5,6-dihydro-3H-thieno[2,3-d]pyrimidin-4-one
CID 71175548
2-[4-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-1H-thiopyrano[4,3-d]pyrimidine-4-carbaldehyde
CID 175321142
8-Methylidene-2-[4-(trifluoromethyl)phenyl]-3,5-dihydrothiopyrano[4,3-d]pyrimidin-4-one
CID 135409486
2-(3,4-difluorophenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136301019
2-(3-fluoro-4-methylphenyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136301114
2-[4-(difluoromethyl)phenyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136301188
2-[4-(trifluoromethyl)phenyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136301239
8,8-dideuterio-2-[4-(trifluoromethyl)phenyl]-5,7-dihydro-3H-thiopyrano[4,3-d]pyrimidin-4-one
CID 176024866

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one (CID 71819164) is 2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one is O=C1NC(c2ccc(C(F)(F)F)cc2)=NC2CSCC12.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is IMGVRRFHXDRFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c14-13(15,16)8-3-1-7(2-4-8)11-17-10-6-20-5-9(10)12(19)18-11/h1-4,9-10H,5-6H2,(H,17,18,19).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one?
2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 300.31 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydro-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 71819164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).