N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide

C31H29N5O4S — CID 136605677

About N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide (PubChem CID 136605677) has the molecular formula C31H29N5O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide.

Molecular Properties

• Compound Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
• PubChem CID: 136605677
• Molecular Formula: C31H29N5O4S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.19
• IUPAC Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
• SMILES: Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)[nH]c(=O)c1Cc1ccccc1
• InChI: InChI=1S/C31H29N5O4S/c1-19-22(15-20-9-5-4-6-10-20)29(38)34-30(32-19)36-26(16-23(35-36)25-13-8-14-41-25)33-27(37)18-39-24-12-7-11-21-17-31(2,3)40-28(21)24/h4-14,16H,15,17-18H2,1-3H3,(H,33,37)(H,32,34,38)
• InChIKey: YNUVMULQUBYXRL-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?

The IUPAC name of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide (CID 136605677) is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide.

What is the SMILES notation for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?

The canonical SMILES for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide is Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)[nH]c(=O)c1Cc1ccccc1.

What is the InChIKey of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?

The InChIKey is YNUVMULQUBYXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4S/c1-19-22(15-20-9-5-4-6-10-20)29(38)34-30(32-19)36-26(16-23(35-36)25-13-8-14-41-25)33-27(37)18-39-24-12-7-11-21-17-31(2,3)40-28(21)24/h4-14,16H,15,17-18H2,1-3H3,(H,33,37)(H,32,34,38).

What are the key properties of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide has a molecular weight of 567.67 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide is sourced from PubChem (CID 136605677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).