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

C21H19N5O2S2 — CID 135912450

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

2-ethylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 135912450) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-ethylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• PubChem CID: 135912450
• Molecular Formula: C21H19N5O2S2
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.10
• IUPAC Name: 2-ethylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• SMILES: CCSc1ccccc1C(=O)Nc1cc(-c2cccs2)nn1-c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C21H19N5O2S2/c1-3-29-16-8-5-4-7-14(16)20(28)23-18-12-15(17-9-6-10-30-17)25-26(18)21-22-13(2)11-19(27)24-21/h4-12H,3H2,1-2H3,(H,23,28)(H,22,24,27)
• InChIKey: ZZCYIOXKOGKONR-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-ethylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 135912450) is 2-ethylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

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

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

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

The InChIKey is ZZCYIOXKOGKONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c1-3-29-16-8-5-4-7-14(16)20(28)23-18-12-15(17-9-6-10-30-17)25-26(18)21-22-13(2)11-19(27)24-21/h4-12H,3H2,1-2H3,(H,23,28)(H,22,24,27).

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

2-ethylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 437.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 135912450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).