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

C22H23F3N2O4S — CID 10226979

IUPAC3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]propanoic acid
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(CCC(=O)O)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C22H23F3N2O4S/c1-12(2)11-27-20-18(19(30)26(3)21(27)31)14(8-9-17(28)29)16(32-20)10-13-6-4-5-7-15(13)22(23,24)25/h4-7,12H,8-11H2,1-3H3,(H,28,29)
InChIKeyLGJGWVBXUCBXOI-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.04
Rot. Bonds7

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

3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]propanoic acid (PubChem CID 10226979) has the molecular formula C22H23F3N2O4S and a molecular weight of 468.50 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]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]propanoic acid
PubChem CID10226979
Molecular FormulaC22H23F3N2O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC Name3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]propanoic acid
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(CCC(=O)O)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C22H23F3N2O4S/c1-12(2)11-27-20-18(19(30)26(3)21(27)31)14(8-9-17(28)29)16(32-20)10-13-6-4-5-7-15(13)22(23,24)25/h4-7,12H,8-11H2,1-3H3,(H,28,29)
InChIKeyLGJGWVBXUCBXOI-UHFFFAOYSA-N
XLogP4.04
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]propanoic acid?
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]propanoic acid (CID 10226979) is 3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]propanoic acid.
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]propanoic acid?
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]propanoic acid is CC(C)Cn1c(=O)n(C)c(=O)c2c(CCC(=O)O)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]propanoic acid?
The InChIKey is LGJGWVBXUCBXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O4S/c1-12(2)11-27-20-18(19(30)26(3)21(27)31)14(8-9-17(28)29)16(32-20)10-13-6-4-5-7-15(13)22(23,24)25/h4-7,12H,8-11H2,1-3H3,(H,28,29).
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]propanoic acid?
3-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]propanoic acid has a molecular weight of 468.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]propanoic acid is sourced from PubChem (CID 10226979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).