[2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C23H22N2O5S — CID 6896137

IUPAC[2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C23H22N2O5S/c1-3-28-20-13-17(10-11-19(20)30-23(27)21-9-6-12-31-21)14-24-25-22(26)15-29-18-8-5-4-7-16(18)2/h4-14H,3,15H2,1-2H3,(H,25,26)/b24-14+
InChIKeyBIISDPKVGXJLEW-ZVHZXABRSA-N
MW438.51 g/mol
LogP4.20
Rot. Bonds9

About [2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 6896137) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID6896137
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name[2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C23H22N2O5S/c1-3-28-20-13-17(10-11-19(20)30-23(27)21-9-6-12-31-21)14-24-25-22(26)15-29-18-8-5-4-7-16(18)2/h4-14H,3,15H2,1-2H3,(H,25,26)/b24-14+
InChIKeyBIISDPKVGXJLEW-ZVHZXABRSA-N
XLogP4.20
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 6896137) is [2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is CCOc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1cccs1.
What is the InChIKey of [2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is BIISDPKVGXJLEW-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-3-28-20-13-17(10-11-19(20)30-23(27)21-9-6-12-31-21)14-24-25-22(26)15-29-18-8-5-4-7-16(18)2/h4-14H,3,15H2,1-2H3,(H,25,26)/b24-14+.
What are the key properties of [2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 6896137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).