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

C20H21N7O7S — CID 71596511

IUPACethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOC(=O)/C(C#N)=N/Nc1ccc(C(=O)OCC)c(S(=O)(=O)NC(=O)Nc2nccc(C)n2)c1
InChIInChI=1S/C20H21N7O7S/c1-4-33-17(28)14-7-6-13(25-26-15(11-21)18(29)34-5-2)10-16(14)35(31,32)27-20(30)24-19-22-9-8-12(3)23-19/h6-10,25H,4-5H2,1-3H3,(H2,22,23,24,27,30)/b26-15+
InChIKeyDUMVOATVUDYYCL-CVKSISIWSA-N
MW503.50 g/mol
LogP1.33
Rot. Bonds9

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

ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71596511) has the molecular formula C20H21N7O7S and a molecular weight of 503.50 g/mol. Its IUPAC name is ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71596511
Molecular FormulaC20H21N7O7S
Molecular Weight503.50 g/mol
Exact Mass503.12
IUPAC Nameethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOC(=O)/C(C#N)=N/Nc1ccc(C(=O)OCC)c(S(=O)(=O)NC(=O)Nc2nccc(C)n2)c1
InChIInChI=1S/C20H21N7O7S/c1-4-33-17(28)14-7-6-13(25-26-15(11-21)18(29)34-5-2)10-16(14)35(31,32)27-20(30)24-19-22-9-8-12(3)23-19/h6-10,25H,4-5H2,1-3H3,(H2,22,23,24,27,30)/b26-15+
InChIKeyDUMVOATVUDYYCL-CVKSISIWSA-N
XLogP1.33
TPSA201.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71596511) is ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for ethyl 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)OCC)c(S(=O)(=O)NC(=O)Nc2nccc(C)n2)c1.
What is the InChIKey of ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is DUMVOATVUDYYCL-CVKSISIWSA-N. The full InChI is InChI=1S/C20H21N7O7S/c1-4-33-17(28)14-7-6-13(25-26-15(11-21)18(29)34-5-2)10-16(14)35(31,32)27-20(30)24-19-22-9-8-12(3)23-19/h6-10,25H,4-5H2,1-3H3,(H2,22,23,24,27,30)/b26-15+.
What are the key properties of ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 503.50 g/mol, XLogP of 1.33, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71596511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).