[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C19H20N4O4S — CID 8782908

About [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8782908) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

• Compound Name: [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
• PubChem CID: 8782908
• Molecular Formula: C19H20N4O4S
• Molecular Weight: 400.46 g/mol
• Exact Mass: 400.12
• IUPAC Name: [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
• SMILES: Cc1cc2nc(C)c(CCC(=O)OCC(=O)NC(=O)c3cccs3)c(C)n2n1
• InChI: InChI=1S/C19H20N4O4S/c1-11-9-16-20-12(2)14(13(3)23(16)22-11)6-7-18(25)27-10-17(24)21-19(26)15-5-4-8-28-15/h4-5,8-9H,6-7,10H2,1-3H3,(H,21,24,26)
• InChIKey: IUXOJXQTBLZSOV-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.46
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

The IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8782908) is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

What is the SMILES notation for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

The canonical SMILES for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1cc2nc(C)c(CCC(=O)OCC(=O)NC(=O)c3cccs3)c(C)n2n1.

What is the InChIKey of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

The InChIKey is IUXOJXQTBLZSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-11-9-16-20-12(2)14(13(3)23(16)22-11)6-7-18(25)27-10-17(24)21-19(26)15-5-4-8-28-15/h4-5,8-9H,6-7,10H2,1-3H3,(H,21,24,26).

What are the key properties of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 400.46 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8782908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).