tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate

C32H38N4O8S — CID 137451907

About tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-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-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate (PubChem CID 137451907) has the molecular formula C32H38N4O8S and a molecular weight of 638.74 g/mol. Its IUPAC name is tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-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-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate
• PubChem CID: 137451907
• Molecular Formula: C32H38N4O8S
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.24
• IUPAC Name: tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-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)c(-c3ncco3)sc21)OC1CCOCC1
• InChI: InChI=1S/C32H38N4O8S/c1-19-25-28(37)36(20-16-34(17-20)31(39)44-32(2,3)4)30(38)35(29(25)45-26(19)27-33-12-15-42-27)18-24(43-21-10-13-41-14-11-21)22-8-6-7-9-23(22)40-5/h6-9,12,15,20-21,24H,10-11,13-14,16-18H2,1-5H3
• InChIKey: XLYFSRMSVZOVFP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 127.26 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-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-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate (CID 137451907) is tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-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-6-(1,3-oxazol-2-yl)-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-6-(1,3-oxazol-2-yl)-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)c(-c3ncco3)sc21)OC1CCOCC1.

What is the InChIKey of tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate?

The InChIKey is XLYFSRMSVZOVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O8S/c1-19-25-28(37)36(20-16-34(17-20)31(39)44-32(2,3)4)30(38)35(29(25)45-26(19)27-33-12-15-42-27)18-24(43-21-10-13-41-14-11-21)22-8-6-7-9-23(22)40-5/h6-9,12,15,20-21,24H,10-11,13-14,16-18H2,1-5H3.

What are the key properties of tert-butyl 3-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-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-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate has a molecular weight of 638.74 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 12 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-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 137451907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).