[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C20H16N2O4S — CID 110506028

IUPAC[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C20H16N2O4S/c1-25-17-5-2-4-15(12-17)19(23)22-21-13-14-7-9-16(10-8-14)26-20(24)18-6-3-11-27-18/h2-13H,1H3,(H,22,23)/b21-13+
InChIKeyXPSQBYXYTJXMNK-FYJGNVAPSA-N
MW380.43 g/mol
LogP3.74
Rot. Bonds6

About [4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 110506028) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is [4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID110506028
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C20H16N2O4S/c1-25-17-5-2-4-15(12-17)19(23)22-21-13-14-7-9-16(10-8-14)26-20(24)18-6-3-11-27-18/h2-13H,1H3,(H,22,23)/b21-13+
InChIKeyXPSQBYXYTJXMNK-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

[4-[(Z)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] acetate
CID 124605345
[4-[[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3702836
[4-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5191656
N-(benzylideneamino)-3-methoxybenzamide
CID 3517169
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 71951566
[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110509291
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 4135348
[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5187244
[4-[(Z)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6083944
[4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883097
[4-[(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
CID 1356844
[4-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 4197160

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 110506028) is [4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is COc1cccc(C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)c1.
What is the InChIKey of [4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is XPSQBYXYTJXMNK-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-25-17-5-2-4-15(12-17)19(23)22-21-13-14-7-9-16(10-8-14)26-20(24)18-6-3-11-27-18/h2-13H,1H3,(H,22,23)/b21-13+.
What are the key properties of [4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[(E)-[(3-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)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 110506028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).