N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid

C38H38BBrN8O10S4 — CID 159888044

About N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid

N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid (PubChem CID 159888044) has the molecular formula C38H38BBrN8O10S4 and a molecular weight of 985.75 g/mol. Its IUPAC name is N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid.

Molecular Properties

• Compound Name: N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid
• PubChem CID: 159888044
• Molecular Formula: C38H38BBrN8O10S4
• Molecular Weight: 985.75 g/mol
• Exact Mass: 984.09
• IUPAC Name: N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid
• SMILES: CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)s3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.Cc1ccc(B(O)O)s1
• InChI: InChI=1S/C19H18N4O4S2.C14H13BrN4O4S.C5H7BO2S/c1-11-3-8-17(28-11)15-10-21-19(20)18(22-15)16(25)9-13-4-6-14(7-5-13)29(26,27)23-12(2)24;1-8(20)19-24(22,23)10-4-2-9(3-5-10)6-11(21)13-14(16)17-7-12(15)18-13;1-4-2-3-5(9-4)6(7)8/h3-8,10H,9H2,1-2H3,(H2,20,21)(H,23,24);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);2-3,7-8H,1H3
• InChIKey: NUJRXSOPIXUVCL-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 304.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.75
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid?

The IUPAC name of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid (CID 159888044) is N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid.

What is the SMILES notation for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid?

The canonical SMILES for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid is CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)s3)cnc2N)cc1.CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(Br)cnc2N)cc1.Cc1ccc(B(O)O)s1.

What is the InChIKey of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid?

The InChIKey is NUJRXSOPIXUVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S2.C14H13BrN4O4S.C5H7BO2S/c1-11-3-8-17(28-11)15-10-21-19(20)18(22-15)16(25)9-13-4-6-14(7-5-13)29(26,27)23-12(2)24;1-8(20)19-24(22,23)10-4-2-9(3-5-10)6-11(21)13-14(16)17-7-12(15)18-13;1-4-2-3-5(9-4)6(7)8/h3-8,10H,9H2,1-2H3,(H2,20,21)(H,23,24);2-5,7H,6H2,1H3,(H2,16,17)(H,19,20);2-3,7-8H,1H3.

What are the key properties of N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid?

N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid has a molecular weight of 985.75 g/mol, XLogP of 3.15, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3-amino-6-bromopyrazin-2-yl)-2-oxoethyl]phenyl]sulfonylacetamide;N-[4-[2-[3-amino-6-(5-methylthiophen-2-yl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;(5-methylthiophen-2-yl)boronic acid is sourced from PubChem (CID 159888044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).