[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

C23H22N2O5S — CID 41145124

IUPAC[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=N\NC(=O)COc2c(C)cccc2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C23H22N2O5S/c1-15-6-4-7-16(2)22(15)29-14-21(26)25-24-13-17-9-10-18(19(12-17)28-3)30-23(27)20-8-5-11-31-20/h4-13H,14H2,1-3H3,(H,25,26)/b24-13-
InChIKeyUUQSPCZXQBWASW-CFRMEGHHSA-N
MW438.51 g/mol
LogP4.12
Rot. Bonds8

About [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate

[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 41145124) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID41145124
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=N\NC(=O)COc2c(C)cccc2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C23H22N2O5S/c1-15-6-4-7-16(2)22(15)29-14-21(26)25-24-13-17-9-10-18(19(12-17)28-3)30-23(27)20-8-5-11-31-20/h4-13H,14H2,1-3H3,(H,25,26)/b24-13-
InChIKeyUUQSPCZXQBWASW-CFRMEGHHSA-N
XLogP4.12
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.12
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'}

Analyze [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate with MolForge

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Related Compounds

[4-[(Z)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 29226515
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71950747
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086
[2-ethoxy-4-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5340935
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439
[3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 17018792
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 71951566
[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2387396
[4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883097
[2-methoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 1246963
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 41145133
[3-[(Z)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 28628603

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate (CID 41145124) is [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(/C=N\NC(=O)COc2c(C)cccc2C)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is UUQSPCZXQBWASW-CFRMEGHHSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-15-6-4-7-16(2)22(15)29-14-21(26)25-24-13-17-9-10-18(19(12-17)28-3)30-23(27)20-8-5-11-31-20/h4-13H,14H2,1-3H3,(H,25,26)/b24-13-.
What are the key properties of [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate?
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 41145124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).