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

C20H13F3N2O2S — CID 53331514

IUPAC3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sccc2n(Cc2ccccc2C(F)(F)F)c(=O)n1-c1ccccc1
InChIInChI=1S/C20H13F3N2O2S/c21-20(22,23)15-9-5-4-6-13(15)12-24-16-10-11-28-17(16)18(26)25(19(24)27)14-7-2-1-3-8-14/h1-11H,12H2
InChIKeyZMAFJLWYHGAGQU-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.28
Rot. Bonds3

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

3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 53331514) has the molecular formula C20H13F3N2O2S and a molecular weight of 402.40 g/mol. Its IUPAC name is 3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID53331514
Molecular FormulaC20H13F3N2O2S
Molecular Weight402.40 g/mol
Exact Mass402.06
IUPAC Name3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sccc2n(Cc2ccccc2C(F)(F)F)c(=O)n1-c1ccccc1
InChIInChI=1S/C20H13F3N2O2S/c21-20(22,23)15-9-5-4-6-13(15)12-24-16-10-11-28-17(16)18(26)25(19(24)27)14-7-2-1-3-8-14/h1-11H,12H2
InChIKeyZMAFJLWYHGAGQU-UHFFFAOYSA-N
XLogP4.28
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione (CID 53331514) is 3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione is O=c1c2sccc2n(Cc2ccccc2C(F)(F)F)c(=O)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ZMAFJLWYHGAGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O2S/c21-20(22,23)15-9-5-4-6-13(15)12-24-16-10-11-28-17(16)18(26)25(19(24)27)14-7-2-1-3-8-14/h1-11H,12H2.
What are the key properties of 3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 402.40 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 53331514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).