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

C24H15F3N2O2S — CID 15988456

IUPAC3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sc3ccccc3c2n(Cc2cccc(C(F)(F)F)c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C24H15F3N2O2S/c25-24(26,27)16-8-6-7-15(13-16)14-28-20-18-11-4-5-12-19(18)32-21(20)22(30)29(23(28)31)17-9-2-1-3-10-17/h1-13H,14H2
InChIKeyUHAFYXZOCFILDL-UHFFFAOYSA-N
MW452.46 g/mol
LogP5.43
Rot. Bonds3

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

3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 15988456) has the molecular formula C24H15F3N2O2S and a molecular weight of 452.46 g/mol. Its IUPAC name is 3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
PubChem CID15988456
Molecular FormulaC24H15F3N2O2S
Molecular Weight452.46 g/mol
Exact Mass452.08
IUPAC Name3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
SMILESO=c1c2sc3ccccc3c2n(Cc2cccc(C(F)(F)F)c2)c(=O)n1-c1ccccc1
InChIInChI=1S/C24H15F3N2O2S/c25-24(26,27)16-8-6-7-15(13-16)14-28-20-18-11-4-5-12-19(18)32-21(20)22(30)29(23(28)31)17-9-2-1-3-10-17/h1-13H,14H2
InChIKeyUHAFYXZOCFILDL-UHFFFAOYSA-N
XLogP5.43
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione (CID 15988456) is 3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is O=c1c2sc3ccccc3c2n(Cc2cccc(C(F)(F)F)c2)c(=O)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is UHAFYXZOCFILDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O2S/c25-24(26,27)16-8-6-7-15(13-16)14-28-20-18-11-4-5-12-19(18)32-21(20)22(30)29(23(28)31)17-9-2-1-3-10-17/h1-13H,14H2.
What are the key properties of 3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione?
3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 452.46 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 15988456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).