N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C20H21N5O4S2 — CID 135778451

About N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135778451) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 135778451
• Molecular Formula: C20H21N5O4S2
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.10
• IUPAC Name: N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(-c3ccccc3)nn2C2CCS(=O)(=O)C2)n1
• InChI: InChI=1S/C20H21N5O4S2/c1-13-9-18(26)23-20(21-13)30-11-19(27)22-17-10-16(14-5-3-2-4-6-14)24-25(17)15-7-8-31(28,29)12-15/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,22,27)(H,21,23,26)
• InChIKey: AOPOJSNNFBBJLL-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 126.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135778451) is N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(-c3ccccc3)nn2C2CCS(=O)(=O)C2)n1.

What is the InChIKey of N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is AOPOJSNNFBBJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-13-9-18(26)23-20(21-13)30-11-19(27)22-17-10-16(14-5-3-2-4-6-14)24-25(17)15-7-8-31(28,29)12-15/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,22,27)(H,21,23,26).

What are the key properties of N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?

N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 459.55 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135778451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).