3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid

C22H24N2O6S — CID 172710906

IUPAC3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid
SMILESCCOC(=O)Cc1cc2c(=O)n(CCc3ccccc3)c(=O)n(CC(C)C(=O)O)c2s1
InChIInChI=1S/C22H24N2O6S/c1-3-30-18(25)12-16-11-17-19(26)23(10-9-15-7-5-4-6-8-15)22(29)24(20(17)31-16)13-14(2)21(27)28/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,27,28)
InChIKeyFFROHMJFISAWOF-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.29
Rot. Bonds9

About 3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid

3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid (PubChem CID 172710906) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid
PubChem CID172710906
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid
SMILESCCOC(=O)Cc1cc2c(=O)n(CCc3ccccc3)c(=O)n(CC(C)C(=O)O)c2s1
InChIInChI=1S/C22H24N2O6S/c1-3-30-18(25)12-16-11-17-19(26)23(10-9-15-7-5-4-6-8-15)22(29)24(20(17)31-16)13-14(2)21(27)28/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,27,28)
InChIKeyFFROHMJFISAWOF-UHFFFAOYSA-N
XLogP2.29
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid (CID 172710906) is 3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid is CCOC(=O)Cc1cc2c(=O)n(CCc3ccccc3)c(=O)n(CC(C)C(=O)O)c2s1.
What is the InChIKey of 3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid?
The InChIKey is FFROHMJFISAWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-3-30-18(25)12-16-11-17-19(26)23(10-9-15-7-5-4-6-8-15)22(29)24(20(17)31-16)13-14(2)21(27)28/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,27,28).
What are the key properties of 3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid?
3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid has a molecular weight of 444.51 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-ethoxy-2-oxoethyl)-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 172710906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).