methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate

C19H19N7O7S — CID 71596214

About methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate

methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71596214) has the molecular formula C19H19N7O7S and a molecular weight of 489.47 g/mol. Its IUPAC name is methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
• PubChem CID: 71596214
• Molecular Formula: C19H19N7O7S
• Molecular Weight: 489.47 g/mol
• Exact Mass: 489.11
• IUPAC Name: methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
• SMILES: CCOC(=O)/C(C#N)=N/Nc1ccc(C(=O)OC)c(S(=O)(=O)NC(=O)Nc2nccc(C)n2)c1
• InChI: InChI=1S/C19H19N7O7S/c1-4-33-17(28)14(10-20)25-24-12-5-6-13(16(27)32-3)15(9-12)34(30,31)26-19(29)23-18-21-8-7-11(2)22-18/h5-9,24H,4H2,1-3H3,(H2,21,22,23,26,29)/b25-14+
• InChIKey: RUUVONZPNCLGEE-AFUMVMLFSA-N
• XLogP: 0.94
• TPSA: 201.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.47
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?

The IUPAC name of methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71596214) is methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

What is the SMILES notation for methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?

The canonical SMILES for methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is CCOC(=O)/C(C#N)=N/Nc1ccc(C(=O)OC)c(S(=O)(=O)NC(=O)Nc2nccc(C)n2)c1.

What is the InChIKey of methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?

The InChIKey is RUUVONZPNCLGEE-AFUMVMLFSA-N. The full InChI is InChI=1S/C19H19N7O7S/c1-4-33-17(28)14(10-20)25-24-12-5-6-13(16(27)32-3)15(9-12)34(30,31)26-19(29)23-18-21-8-7-11(2)22-18/h5-9,24H,4H2,1-3H3,(H2,21,22,23,26,29)/b25-14+.

What are the key properties of methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?

methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 489.47 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71596214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).