3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione

C21H15F3N2O2S — CID 53331572

IUPAC3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cccc(-n2c(=O)c3sccc3n(Cc3cccc(C(F)(F)F)c3)c2=O)c1
InChIInChI=1S/C21H15F3N2O2S/c1-13-4-2-7-16(10-13)26-19(27)18-17(8-9-29-18)25(20(26)28)12-14-5-3-6-15(11-14)21(22,23)24/h2-11H,12H2,1H3
InChIKeyJTYNWXMCLPIYHH-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.59
Rot. Bonds3

About 3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione

3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 53331572) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID53331572
Molecular FormulaC21H15F3N2O2S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cccc(-n2c(=O)c3sccc3n(Cc3cccc(C(F)(F)F)c3)c2=O)c1
InChIInChI=1S/C21H15F3N2O2S/c1-13-4-2-7-16(10-13)26-19(27)18-17(8-9-29-18)25(20(26)28)12-14-5-3-6-15(11-14)21(22,23)24/h2-11H,12H2,1H3
InChIKeyJTYNWXMCLPIYHH-UHFFFAOYSA-N
XLogP4.59
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331547
3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 46246392
8-methoxy-5-methyl-3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-dione
CID 20914568
1-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331619
3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 22428041
3-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53331601
8-[(4-propan-2-ylphenyl)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074551
1-[(3,4-difluorophenyl)methyl]-3-(2-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331543
1-benzyl-3-(4-chlorophenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331622
3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53331514
3-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 22427932
3-(4-fluorophenyl)-1-[(2,4,6-trimethylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 22428059

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione (CID 53331572) is 3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione is Cc1cccc(-n2c(=O)c3sccc3n(Cc3cccc(C(F)(F)F)c3)c2=O)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is JTYNWXMCLPIYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c1-13-4-2-7-16(10-13)26-19(27)18-17(8-9-29-18)25(20(26)28)12-14-5-3-6-15(11-14)21(22,23)24/h2-11H,12H2,1H3.
What are the key properties of 3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 416.42 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53331572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).