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

C19H19N7O8S — CID 71596215

IUPACmethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOC(=O)/C(C#N)=N/Nc1ccc(C(=O)OC)c(S(=O)(=O)NC(=O)Nc2nccc(OC)n2)c1
InChIInChI=1S/C19H19N7O8S/c1-4-34-17(28)13(10-20)25-24-11-5-6-12(16(27)33-3)14(9-11)35(30,31)26-19(29)23-18-21-8-7-15(22-18)32-2/h5-9,24H,4H2,1-3H3,(H2,21,22,23,26,29)/b25-13+
InChIKeyIQGJJHHUQOMKNE-DHRITJCHSA-N
MW505.47 g/mol
LogP0.64
Rot. Bonds9

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

methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71596215) has the molecular formula C19H19N7O8S and a molecular weight of 505.47 g/mol. Its IUPAC name is methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71596215
Molecular FormulaC19H19N7O8S
Molecular Weight505.47 g/mol
Exact Mass505.10
IUPAC Namemethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCCOC(=O)/C(C#N)=N/Nc1ccc(C(=O)OC)c(S(=O)(=O)NC(=O)Nc2nccc(OC)n2)c1
InChIInChI=1S/C19H19N7O8S/c1-4-34-17(28)13(10-20)25-24-11-5-6-12(16(27)33-3)14(9-11)35(30,31)26-19(29)23-18-21-8-7-15(22-18)32-2/h5-9,24H,4H2,1-3H3,(H2,21,22,23,26,29)/b25-13+
InChIKeyIQGJJHHUQOMKNE-DHRITJCHSA-N
XLogP0.64
TPSA211.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

Analyze methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 71595898
CID 71595898
CID 71595899
CID 71595899
CID 71596027
CID 71596027
CID 71596057
CID 71596057
CID 71596165
CID 71596165
CID 71596214
CID 71596214
CID 71596314
CID 71596314
CID 71596362
CID 71596362
CID 71596509
CID 71596509
CID 71596510
CID 71596510
CID 71596511
CID 71596511
CID 71596513
CID 71596513

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71596215) is methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is CCOC(=O)/C(C#N)=N/Nc1ccc(C(=O)OC)c(S(=O)(=O)NC(=O)Nc2nccc(OC)n2)c1.
What is the InChIKey of methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is IQGJJHHUQOMKNE-DHRITJCHSA-N. The full InChI is InChI=1S/C19H19N7O8S/c1-4-34-17(28)13(10-20)25-24-11-5-6-12(16(27)33-3)14(9-11)35(30,31)26-19(29)23-18-21-8-7-15(22-18)32-2/h5-9,24H,4H2,1-3H3,(H2,21,22,23,26,29)/b25-13+.
What are the key properties of methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 505.47 g/mol, XLogP of 0.64, 9 rotatable bonds, 3 hydrogen bond donors, and 13 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-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71596215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).