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

C21H15F3N2O2S — CID 53331544

IUPAC3-(2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccccc1-n1c(=O)c2sccc2n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C21H15F3N2O2S/c1-13-6-2-5-9-16(13)26-19(27)18-17(10-11-29-18)25(20(26)28)12-14-7-3-4-8-15(14)21(22,23)24/h2-11H,12H2,1H3
InChIKeyOVXFBMPRTILKGG-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.59
Rot. Bonds3

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

3-(2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 53331544) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID53331544
Molecular FormulaC21H15F3N2O2S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name3-(2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccccc1-n1c(=O)c2sccc2n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C21H15F3N2O2S/c1-13-6-2-5-9-16(13)26-19(27)18-17(10-11-29-18)25(20(26)28)12-14-7-3-4-8-15(14)21(22,23)24/h2-11H,12H2,1H3
InChIKeyOVXFBMPRTILKGG-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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione (CID 53331544) is 3-(2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione is Cc1ccccc1-n1c(=O)c2sccc2n(Cc2ccccc2C(F)(F)F)c1=O.
What is the InChIKey of 3-(2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is OVXFBMPRTILKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c1-13-6-2-5-9-16(13)26-19(27)18-17(10-11-29-18)25(20(26)28)12-14-7-3-4-8-15(14)21(22,23)24/h2-11H,12H2,1H3.
What are the key properties of 3-(2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
3-(2-methylphenyl)-1-[[2-(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-(2-methylphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53331544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).