3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

C22H25F3N2O2S2 — CID 24825251

IUPAC3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(SC(C)C)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C22H25F3N2O2S2/c1-12(2)11-27-20-17(19(28)26(5)21(27)29)18(30-13(3)4)16(31-20)10-14-8-6-7-9-15(14)22(23,24)25/h6-9,12-13H,10-11H2,1-5H3
InChIKeyGVGNJFXUYAUJRY-UHFFFAOYSA-N
MW470.58 g/mol
LogP5.53
Rot. Bonds6

About 3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 24825251) has the molecular formula C22H25F3N2O2S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID24825251
Molecular FormulaC22H25F3N2O2S2
Molecular Weight470.58 g/mol
Exact Mass470.13
IUPAC Name3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(SC(C)C)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C22H25F3N2O2S2/c1-12(2)11-27-20-17(19(28)26(5)21(27)29)18(30-13(3)4)16(31-20)10-14-8-6-7-9-15(14)22(23,24)25/h6-9,12-13H,10-11H2,1-5H3
InChIKeyGVGNJFXUYAUJRY-UHFFFAOYSA-N
XLogP5.53
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 24825251) is 3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(SC(C)C)c(Cc3ccccc3C(F)(F)F)sc21.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GVGNJFXUYAUJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2S2/c1-12(2)11-27-20-17(19(28)26(5)21(27)29)18(30-13(3)4)16(31-20)10-14-8-6-7-9-15(14)22(23,24)25/h6-9,12-13H,10-11H2,1-5H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione?
3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 470.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)-5-propan-2-ylsulfanyl-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 24825251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).