[4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C22H20N2O5S — CID 6883097

IUPAC[4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1ccc(CC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1OC
InChIInChI=1S/C22H20N2O5S/c1-27-18-10-7-16(12-19(18)28-2)13-21(25)24-23-14-15-5-8-17(9-6-15)29-22(26)20-4-3-11-30-20/h3-12,14H,13H2,1-2H3,(H,24,25)/b23-14+
InChIKeyWNEGKKQQEWXPSO-OEAKJJBVSA-N
MW424.48 g/mol
LogP3.68
Rot. Bonds8

About [4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 6883097) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID6883097
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1ccc(CC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1OC
InChIInChI=1S/C22H20N2O5S/c1-27-18-10-7-16(12-19(18)28-2)13-21(25)24-23-14-15-5-8-17(9-6-15)29-22(26)20-4-3-11-30-20/h3-12,14H,13H2,1-2H3,(H,24,25)/b23-14+
InChIKeyWNEGKKQQEWXPSO-OEAKJJBVSA-N
XLogP3.68
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 ≤ 53.68
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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Related Compounds

[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6272283
[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5187244
[4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5108375
[4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5191656
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086
[4-[(Z)-[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 41145124
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 4077360
[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110506028
[4-[(Z)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 29226515
[4-[(E)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 93151146
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439
[4-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 71951686

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 6883097) is [4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is COc1ccc(CC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1OC.
What is the InChIKey of [4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is WNEGKKQQEWXPSO-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-27-18-10-7-16(12-19(18)28-2)13-21(25)24-23-14-15-5-8-17(9-6-15)29-22(26)20-4-3-11-30-20/h3-12,14H,13H2,1-2H3,(H,24,25)/b23-14+.
What are the key properties of [4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 6883097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).