tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

C34H33N5O6S — CID 118243585

About tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate

tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (PubChem CID 118243585) has the molecular formula C34H33N5O6S and a molecular weight of 639.73 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
• PubChem CID: 118243585
• Molecular Formula: C34H33N5O6S
• Molecular Weight: 639.73 g/mol
• Exact Mass: 639.22
• IUPAC Name: tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate
• SMILES: CC(C)(C)OC(=O)C(C)(C)n1c(=O)c2cc(-c3ncco3)sc2n(CC(Oc2ccc(-n3ccnc3)cc2)c2ccccc2)c1=O
• InChI: InChI=1S/C34H33N5O6S/c1-33(2,3)45-31(41)34(4,5)39-29(40)25-19-27(28-36-16-18-43-28)46-30(25)38(32(39)42)20-26(22-9-7-6-8-10-22)44-24-13-11-23(12-14-24)37-17-15-35-21-37/h6-19,21,26H,20H2,1-5H3
• InChIKey: POSMAKGOIXFZRG-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 123.38 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.73
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate (CID 118243585) is tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)n1c(=O)c2cc(-c3ncco3)sc2n(CC(Oc2ccc(-n3ccnc3)cc2)c2ccccc2)c1=O.

What is the InChIKey of tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

The InChIKey is POSMAKGOIXFZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O6S/c1-33(2,3)45-31(41)34(4,5)39-29(40)25-19-27(28-36-16-18-43-28)46-30(25)38(32(39)42)20-26(22-9-7-6-8-10-22)44-24-13-11-23(12-14-24)37-17-15-35-21-37/h6-19,21,26H,20H2,1-5H3.

What are the key properties of tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate?

tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate has a molecular weight of 639.73 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[1-[2-(4-imidazol-1-ylphenoxy)-2-phenylethyl]-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 118243585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).