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

C21H21F3N2O4S — CID 22484120

IUPAC2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(CC(=O)O)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C21H21F3N2O4S/c1-11(2)10-26-19-17(18(29)25(3)20(26)30)13(9-16(27)28)15(31-19)8-12-6-4-5-7-14(12)21(22,23)24/h4-7,11H,8-10H2,1-3H3,(H,27,28)
InChIKeyJRQWVEGTPNNXMO-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.65
Rot. Bonds6

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

2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid (PubChem CID 22484120) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid
PubChem CID22484120
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(CC(=O)O)c(Cc3ccccc3C(F)(F)F)sc21
InChIInChI=1S/C21H21F3N2O4S/c1-11(2)10-26-19-17(18(29)25(3)20(26)30)13(9-16(27)28)15(31-19)8-12-6-4-5-7-14(12)21(22,23)24/h4-7,11H,8-10H2,1-3H3,(H,27,28)
InChIKeyJRQWVEGTPNNXMO-UHFFFAOYSA-N
XLogP3.65
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid (CID 22484120) is 2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid is CC(C)Cn1c(=O)n(C)c(=O)c2c(CC(=O)O)c(Cc3ccccc3C(F)(F)F)sc21.
What is the InChIKey of 2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid?
The InChIKey is JRQWVEGTPNNXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-11(2)10-26-19-17(18(29)25(3)20(26)30)13(9-16(27)28)15(31-19)8-12-6-4-5-7-14(12)21(22,23)24/h4-7,11H,8-10H2,1-3H3,(H,27,28).
What are the key properties of 2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid?
2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid has a molecular weight of 454.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(2-methylpropyl)-2,4-dioxo-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 22484120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).