3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C15H10ClF3N2O3S — CID 18506655

IUPAC3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCSc1cc(Cl)c2occ(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2c1
InChIInChI=1S/C15H10ClF3N2O3S/c1-20-11(15(17,18)19)5-12(22)21(14(20)23)10-6-24-13-8(10)3-7(25-2)4-9(13)16/h3-6H,1-2H3
InChIKeyNWYSJTGQODYQJM-UHFFFAOYSA-N
MW390.77 g/mol
LogP3.68
Rot. Bonds2

About 3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18506655) has the molecular formula C15H10ClF3N2O3S and a molecular weight of 390.77 g/mol. Its IUPAC name is 3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18506655
Molecular FormulaC15H10ClF3N2O3S
Molecular Weight390.77 g/mol
Exact Mass390.01
IUPAC Name3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCSc1cc(Cl)c2occ(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2c1
InChIInChI=1S/C15H10ClF3N2O3S/c1-20-11(15(17,18)19)5-12(22)21(14(20)23)10-6-24-13-8(10)3-7(25-2)4-9(13)16/h3-6H,1-2H3
InChIKeyNWYSJTGQODYQJM-UHFFFAOYSA-N
XLogP3.68
TPSA57.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(7-chloro-5-methyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18506645
methyl 7-chloro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carboxylate
CID 18506670
3-(7-chloro-5-prop-2-ynoxy-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18506656
3-(4-chloro-2-methyl-1-benzofuran-7-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 23289190
3-[2,4-dichloro-3-(trifluoromethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134093648
3-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026915
3-(5-amino-2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18365916
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942
3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-5-carbonitrile
CID 21131819
2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde
CID 21266760
3-[7-chloro-5-fluoro-2-(1-hydroxyethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026904
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18506655) is 3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CSc1cc(Cl)c2occ(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c2c1.
What is the InChIKey of 3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is NWYSJTGQODYQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O3S/c1-20-11(15(17,18)19)5-12(22)21(14(20)23)10-6-24-13-8(10)3-7(25-2)4-9(13)16/h3-6H,1-2H3.
What are the key properties of 3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 390.77 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-5-methylsulfanyl-1-benzofuran-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18506655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).