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

C29H37N3O7S — CID 137451858

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

tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate (PubChem CID 137451858) has the molecular formula C29H37N3O7S and a molecular weight of 571.70 g/mol. Its IUPAC name is tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate
• PubChem CID: 137451858
• Molecular Formula: C29H37N3O7S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.24
• IUPAC Name: tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate
• SMILES: COc1ccccc1C(Cn1c(=O)n(C2CN(C(=O)OC(C)(C)C)C2)c(=O)c2c(C)csc21)OC1CCOCC1
• InChI: InChI=1S/C29H37N3O7S/c1-18-17-40-26-24(18)25(33)32(19-14-30(15-19)28(35)39-29(2,3)4)27(34)31(26)16-23(38-20-10-12-37-13-11-20)21-8-6-7-9-22(21)36-5/h6-9,17,19-20,23H,10-16H2,1-5H3
• InChIKey: OYNAKEUTTVMXRI-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 101.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate (CID 137451858) is tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate is COc1ccccc1C(Cn1c(=O)n(C2CN(C(=O)OC(C)(C)C)C2)c(=O)c2c(C)csc21)OC1CCOCC1.

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

The InChIKey is OYNAKEUTTVMXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O7S/c1-18-17-40-26-24(18)25(33)32(19-14-30(15-19)28(35)39-29(2,3)4)27(34)31(26)16-23(38-20-10-12-37-13-11-20)21-8-6-7-9-22(21)36-5/h6-9,17,19-20,23H,10-16H2,1-5H3.

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

tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate has a molecular weight of 571.70 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 137451858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).