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

C20H21N7O8S — CID 71596509

IUPACethyl 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)OCC)c(S(=O)(=O)NC(=O)Nc2nccc(OC)n2)c1
InChIInChI=1S/C20H21N7O8S/c1-4-34-17(28)13-7-6-12(25-26-14(11-21)18(29)35-5-2)10-15(13)36(31,32)27-20(30)24-19-22-9-8-16(23-19)33-3/h6-10,25H,4-5H2,1-3H3,(H2,22,23,24,27,30)/b26-14+
InChIKeyDAVGIOZYKCGZHA-VULFUBBASA-N
MW519.50 g/mol
LogP1.03
Rot. Bonds10

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

ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71596509) has the molecular formula C20H21N7O8S and a molecular weight of 519.50 g/mol. Its IUPAC name is ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71596509
Molecular FormulaC20H21N7O8S
Molecular Weight519.50 g/mol
Exact Mass519.12
IUPAC Nameethyl 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)OCC)c(S(=O)(=O)NC(=O)Nc2nccc(OC)n2)c1
InChIInChI=1S/C20H21N7O8S/c1-4-34-17(28)13-7-6-12(25-26-14(11-21)18(29)35-5-2)10-15(13)36(31,32)27-20(30)24-19-22-9-8-16(23-19)33-3/h6-10,25H,4-5H2,1-3H3,(H2,22,23,24,27,30)/b26-14+
InChIKeyDAVGIOZYKCGZHA-VULFUBBASA-N
XLogP1.03
TPSA211.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 51.03
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'}

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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-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71596509) is ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for ethyl 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)OCC)c(S(=O)(=O)NC(=O)Nc2nccc(OC)n2)c1.
What is the InChIKey of ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is DAVGIOZYKCGZHA-VULFUBBASA-N. The full InChI is InChI=1S/C20H21N7O8S/c1-4-34-17(28)13-7-6-12(25-26-14(11-21)18(29)35-5-2)10-15(13)36(31,32)27-20(30)24-19-22-9-8-16(23-19)33-3/h6-10,25H,4-5H2,1-3H3,(H2,22,23,24,27,30)/b26-14+.
What are the key properties of ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 519.50 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 13 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-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71596509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).