N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-ethylsulfanylbenzamide

C28H25N5O2S2 — CID 136605667

About N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-ethylsulfanylbenzamide

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-ethylsulfanylbenzamide (PubChem CID 136605667) has the molecular formula C28H25N5O2S2 and a molecular weight of 527.68 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-ethylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-ethylsulfanylbenzamide
• PubChem CID: 136605667
• Molecular Formula: C28H25N5O2S2
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.14
• IUPAC Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-ethylsulfanylbenzamide
• SMILES: CCSc1ccccc1C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1
• InChI: InChI=1S/C28H25N5O2S2/c1-3-36-23-13-8-7-12-20(23)26(34)30-25-17-22(24-14-9-15-37-24)32-33(25)28-29-18(2)21(27(35)31-28)16-19-10-5-4-6-11-19/h4-15,17H,3,16H2,1-2H3,(H,30,34)(H,29,31,35)
• InChIKey: PFJFRZSBOHFWOK-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-ethylsulfanylbenzamide?

The IUPAC name of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-ethylsulfanylbenzamide (CID 136605667) is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-ethylsulfanylbenzamide.

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-ethylsulfanylbenzamide?

The canonical SMILES for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-ethylsulfanylbenzamide is CCSc1ccccc1C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)c(Cc2ccccc2)c(=O)[nH]1.

What is the InChIKey of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-ethylsulfanylbenzamide?

The InChIKey is PFJFRZSBOHFWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S2/c1-3-36-23-13-8-7-12-20(23)26(34)30-25-17-22(24-14-9-15-37-24)32-33(25)28-29-18(2)21(27(35)31-28)16-19-10-5-4-6-11-19/h4-15,17H,3,16H2,1-2H3,(H,30,34)(H,29,31,35).

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-ethylsulfanylbenzamide?

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2-ethylsulfanylbenzamide has a molecular weight of 527.68 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-ethylsulfanylbenzamide is sourced from PubChem (CID 136605667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).