2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C23H22FN3O6S — CID 170141661

IUPAC2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOC(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)c1ccccc1F
InChIInChI=1S/C23H22FN3O6S/c1-12-16-19(28)27(23(2,3)21(29)30)22(31)26(20(16)34-17(12)18-25-9-10-33-18)11-15(32-4)13-7-5-6-8-14(13)24/h5-10,15H,11H2,1-4H3,(H,29,30)
InChIKeyHDGRAQCOTQAMLW-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.53
Rot. Bonds7

About 2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 170141661) has the molecular formula C23H22FN3O6S and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
PubChem CID170141661
Molecular FormulaC23H22FN3O6S
Molecular Weight487.51 g/mol
Exact Mass487.12
IUPAC Name2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
SMILESCOC(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)c1ccccc1F
InChIInChI=1S/C23H22FN3O6S/c1-12-16-19(28)27(23(2,3)21(29)30)22(31)26(20(16)34-17(12)18-25-9-10-33-18)11-15(32-4)13-7-5-6-8-14(13)24/h5-10,15H,11H2,1-4H3,(H,29,30)
InChIKeyHDGRAQCOTQAMLW-UHFFFAOYSA-N
XLogP3.53
TPSA116.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 170141661) is 2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COC(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)c1ccccc1F.
What is the InChIKey of 2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
The InChIKey is HDGRAQCOTQAMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O6S/c1-12-16-19(28)27(23(2,3)21(29)30)22(31)26(20(16)34-17(12)18-25-9-10-33-18)11-15(32-4)13-7-5-6-8-14(13)24/h5-10,15H,11H2,1-4H3,(H,29,30).
What are the key properties of 2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?
2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 487.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-fluorophenyl)-2-methoxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 170141661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).