methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate

C20H17BrClN5O4S2 — CID 21067350

About methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate

methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate (PubChem CID 21067350) has the molecular formula C20H17BrClN5O4S2 and a molecular weight of 570.88 g/mol. Its IUPAC name is methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate
• PubChem CID: 21067350
• Molecular Formula: C20H17BrClN5O4S2
• Molecular Weight: 570.88 g/mol
• Exact Mass: 568.96
• IUPAC Name: methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1sccc1S(=O)(=O)NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
• InChI: InChI=1S/C20H17BrClN5O4S2/c1-31-20(28)18-16(6-9-32-18)33(29,30)25-8-7-23-17-10-15(12-4-2-3-5-14(12)22)26-19-13(21)11-24-27(17)19/h2-6,9-11,23,25H,7-8H2,1H3
• InChIKey: FUQLNKJCLVXESU-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.88
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate (CID 21067350) is methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.

What is the InChIKey of methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate?

The InChIKey is FUQLNKJCLVXESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN5O4S2/c1-31-20(28)18-16(6-9-32-18)33(29,30)25-8-7-23-17-10-15(12-4-2-3-5-14(12)22)26-19-13(21)11-24-27(17)19/h2-6,9-11,23,25H,7-8H2,1H3.

What are the key properties of methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate?

methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 570.88 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 21067350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).