3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile

C22H20F3N3O3S — CID 10115682

IUPAC3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)CC#N)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C22H20F3N3O3S/c1-12(2)11-28-20-18(19(30)27(3)21(28)31)17(15(29)8-9-26)16(32-20)10-13-6-4-5-7-14(13)22(23,24)25/h4-7,12H,8,10-11H2,1-3H3
InChIKeyWVGAYIGACCZLOX-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.12
Rot. Bonds6

About 3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile

3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile (PubChem CID 10115682) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is 3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile
PubChem CID10115682
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Name3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)CC#N)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C22H20F3N3O3S/c1-12(2)11-28-20-18(19(30)27(3)21(28)31)17(15(29)8-9-26)16(32-20)10-13-6-4-5-7-14(13)22(23,24)25/h4-7,12H,8,10-11H2,1-3H3
InChIKeyWVGAYIGACCZLOX-UHFFFAOYSA-N
XLogP4.12
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile (CID 10115682) is 3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile is CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)CC#N)c(Cc3ccccc3C(F)(F)F)sc21.
What is the InChIKey of 3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile?
The InChIKey is WVGAYIGACCZLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c1-12(2)11-28-20-18(19(30)27(3)21(28)31)17(15(29)8-9-26)16(32-20)10-13-6-4-5-7-14(13)22(23,24)25/h4-7,12H,8,10-11H2,1-3H3.
What are the key properties of 3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile?
3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile has a molecular weight of 463.48 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]-3-oxopropanenitrile is sourced from PubChem (CID 10115682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).