[2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate

C15H13N3O5S — CID 6902846

IUPAC[2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=N/NC(=O)C(N)=O)ccc1OC(=O)c1cccs1
InChIInChI=1S/C15H13N3O5S/c1-22-11-7-9(8-17-18-14(20)13(16)19)4-5-10(11)23-15(21)12-3-2-6-24-12/h2-8H,1H3,(H2,16,19)(H,18,20)/b17-8+
InChIKeyUAAMWUXDWGJJIL-CAOOACKPSA-N
MW347.35 g/mol
LogP0.91
Rot. Bonds5

About [2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate

[2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate (PubChem CID 6902846) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
PubChem CID6902846
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name[2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=N/NC(=O)C(N)=O)ccc1OC(=O)c1cccs1
InChIInChI=1S/C15H13N3O5S/c1-22-11-7-9(8-17-18-14(20)13(16)19)4-5-10(11)23-15(21)12-3-2-6-24-12/h2-8H,1H3,(H2,16,19)(H,18,20)/b17-8+
InChIKeyUAAMWUXDWGJJIL-CAOOACKPSA-N
XLogP0.91
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate (CID 6902846) is [2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate is COc1cc(/C=N/NC(=O)C(N)=O)ccc1OC(=O)c1cccs1.
What is the InChIKey of [2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is UAAMWUXDWGJJIL-CAOOACKPSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-22-11-7-9(8-17-18-14(20)13(16)19)4-5-10(11)23-15(21)12-3-2-6-24-12/h2-8H,1H3,(H2,16,19)(H,18,20)/b17-8+.
What are the key properties of [2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate?
[2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 347.35 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(oxamoylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 6902846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).