3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

C30H29N5O5S — CID 136605444

About 3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 136605444) has the molecular formula C30H29N5O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• PubChem CID: 136605444
• Molecular Formula: C30H29N5O5S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.19
• IUPAC Name: 3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• SMILES: CCOc1cc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(-c3ccccc3)cc(=O)[nH]2)cc(OCC)c1OCC
• InChI: InChI=1S/C30H29N5O5S/c1-4-38-23-15-20(16-24(39-5-2)28(23)40-6-3)29(37)32-26-17-22(25-13-10-14-41-25)34-35(26)30-31-21(18-27(36)33-30)19-11-8-7-9-12-19/h7-18H,4-6H2,1-3H3,(H,32,37)(H,31,33,36)
• InChIKey: GUSSNPZLJKNLJI-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 120.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The IUPAC name of 3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 136605444) is 3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

What is the SMILES notation for 3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The canonical SMILES for 3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is CCOc1cc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(-c3ccccc3)cc(=O)[nH]2)cc(OCC)c1OCC.

What is the InChIKey of 3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The InChIKey is GUSSNPZLJKNLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5S/c1-4-38-23-15-20(16-24(39-5-2)28(23)40-6-3)29(37)32-26-17-22(25-13-10-14-41-25)34-35(26)30-31-21(18-27(36)33-30)19-11-8-7-9-12-19/h7-18H,4-6H2,1-3H3,(H,32,37)(H,31,33,36).

What are the key properties of 3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 571.66 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-triethoxy-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 136605444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).