tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

C27H35N3O6S — CID 137451595

About tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (PubChem CID 137451595) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
• PubChem CID: 137451595
• Molecular Formula: C27H35N3O6S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.22
• IUPAC Name: tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
• SMILES: COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c(C)csc21)OC1CNC1
• InChI: InChI=1S/C27H35N3O6S/c1-16-15-37-23-21(16)22(31)30(27(5,6)24(32)36-26(2,3)4)25(33)29(23)14-20(35-17-12-28-13-17)18-10-8-9-11-19(18)34-7/h8-11,15,17,20,28H,12-14H2,1-7H3
• InChIKey: AXFDBOCXRAOIIT-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (CID 137451595) is tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c(C)csc21)OC1CNC1.

What is the InChIKey of tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The InChIKey is AXFDBOCXRAOIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-16-15-37-23-21(16)22(31)30(27(5,6)24(32)36-26(2,3)4)25(33)29(23)14-20(35-17-12-28-13-17)18-10-8-9-11-19(18)34-7/h8-11,15,17,20,28H,12-14H2,1-7H3.

What are the key properties of tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate has a molecular weight of 529.66 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[2-(azetidin-3-yloxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 137451595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).