[4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C20H16N2O4S — CID 6883338

IUPAC[4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C20H16N2O4S/c1-25-16-10-6-15(7-11-16)19(23)22-21-13-14-4-8-17(9-5-14)26-20(24)18-3-2-12-27-18/h2-13H,1H3,(H,22,23)/b21-13+
InChIKeyBXYKSJCWPBHHTI-FYJGNVAPSA-N
MW380.43 g/mol
LogP3.74
Rot. Bonds6

About [4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 6883338) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is [4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID6883338
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name[4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C20H16N2O4S/c1-25-16-10-6-15(7-11-16)19(23)22-21-13-14-4-8-17(9-5-14)26-20(24)18-3-2-12-27-18/h2-13H,1H3,(H,22,23)/b21-13+
InChIKeyBXYKSJCWPBHHTI-FYJGNVAPSA-N
XLogP3.74
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N'-(3-methoxybenzylidene)-2-thiophenecarbohydrazide
CID 6880401
N'-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylidene]-4-methoxybenzohydrazide
CID 135517059
N'-[(E)-(5-methylthiophen-2-yl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883074
N'-[(E)-(3-methylthiophen-2-yl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883293
Benzoic acid 2-[(4-methoxy-benzoyl)-hydrazonomethyl]-phenyl ester
CID 9558377
Tert-butyl 2-{4-[(2-thienylcarbonyl)oxy]benzylidene}hydrazinecarboxylate
CID 5349770
3,4,5-triethoxy-N'-(3-thienylmethylene)benzohydrazide
CID 6873899
N'-[4-(benzyloxy)benzylidene]-2-thiophenecarbohydrazide
CID 6878737
N'-[3-(benzyloxy)benzylidene]-2-thiophenecarbohydrazide
CID 9579820
[4-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5332668
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 6879213
2-ethoxy-4-[(E)-{2-[(3-methylphenoxy)acetyl]hydrazinylidene}methyl]phenyl thiophene-2-carboxylate
CID 5340935

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 6883338) is [4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1.
What is the InChIKey of [4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is BXYKSJCWPBHHTI-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-25-16-10-6-15(7-11-16)19(23)22-21-13-14-4-8-17(9-5-14)26-20(24)18-3-2-12-27-18/h2-13H,1H3,(H,22,23)/b21-13+.
What are the key properties of [4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 380.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 6883338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).