2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide

C17H14BrFN4O3S3 — CID 50769821

About 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide

2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide (PubChem CID 50769821) has the molecular formula C17H14BrFN4O3S3 and a molecular weight of 517.43 g/mol. Its IUPAC name is 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
• PubChem CID: 50769821
• Molecular Formula: C17H14BrFN4O3S3
• Molecular Weight: 517.43 g/mol
• Exact Mass: 515.94
• IUPAC Name: 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
• SMILES: Cc1ccc(F)cc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)s2)c(N)n1
• InChI: InChI=1S/C17H14BrFN4O3S3/c1-9-2-3-10(19)6-11(9)22-14(24)8-27-17-21-7-12(16(20)23-17)29(25,26)15-5-4-13(18)28-15/h2-7H,8H2,1H3,(H,22,24)(H2,20,21,23)
• InChIKey: KIONXJDRLGLXOF-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 115.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide?

The IUPAC name of 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide (CID 50769821) is 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide is Cc1ccc(F)cc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)s2)c(N)n1.

What is the InChIKey of 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide?

The InChIKey is KIONXJDRLGLXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O3S3/c1-9-2-3-10(19)6-11(9)22-14(24)8-27-17-21-7-12(16(20)23-17)29(25,26)15-5-4-13(18)28-15/h2-7H,8H2,1H3,(H,22,24)(H2,20,21,23).

What are the key properties of 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide?

2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide has a molecular weight of 517.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-5-(5-bromothiophen-2-yl)sulfonylpyrimidin-2-yl]sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 50769821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).