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

C22H20N2O5S — CID 6871797

IUPAC[2-methoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C22H20N2O5S/c1-15-6-3-4-7-17(15)28-14-21(25)24-23-13-16-9-10-18(19(12-16)27-2)29-22(26)20-8-5-11-30-20/h3-13H,14H2,1-2H3,(H,24,25)/b23-13+
InChIKeyVHSDHFGXZHFJDN-YDZHTSKRSA-N
MW424.48 g/mol
LogP3.81
Rot. Bonds8

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

[2-methoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 6871797) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID6871797
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[2-methoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C22H20N2O5S/c1-15-6-3-4-7-17(15)28-14-21(25)24-23-13-16-9-10-18(19(12-16)27-2)29-22(26)20-8-5-11-30-20/h3-13H,14H2,1-2H3,(H,24,25)/b23-13+
InChIKeyVHSDHFGXZHFJDN-YDZHTSKRSA-N
XLogP3.81
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.81
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-methoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 6871797) is [2-methoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is COc1cc(/C=N/NC(=O)COc2ccccc2C)ccc1OC(=O)c1cccs1.
What is the InChIKey of [2-methoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is VHSDHFGXZHFJDN-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-15-6-3-4-7-17(15)28-14-21(25)24-23-13-16-9-10-18(19(12-16)27-2)29-22(26)20-8-5-11-30-20/h3-13H,14H2,1-2H3,(H,24,25)/b23-13+.
What are the key properties of [2-methoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[2-methoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 6871797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).