[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C24H23N3O7S — CID 5187244

IUPAC[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3cccs3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H23N3O7S/c1-31-18-11-16(12-19(32-2)22(18)33-3)23(29)25-14-21(28)27-26-13-15-6-8-17(9-7-15)34-24(30)20-5-4-10-35-20/h4-13H,14H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyBMDBWUDTBBAGMG-UHFFFAOYSA-N
MW497.53 g/mol
LogP2.87
Rot. Bonds10

About [4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 5187244) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is [4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID5187244
Molecular FormulaC24H23N3O7S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Name[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCOc1cc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3cccs3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H23N3O7S/c1-31-18-11-16(12-19(32-2)22(18)33-3)23(29)25-14-21(28)27-26-13-15-6-8-17(9-7-15)34-24(30)20-5-4-10-35-20/h4-13H,14H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyBMDBWUDTBBAGMG-UHFFFAOYSA-N
XLogP2.87
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5191656
3,4,5-trimethoxy-N-[2-oxo-2-[2-[[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]ethyl]benzamide
CID 3342821
[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6293341
[4-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6271407
[4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883097
3,4,5-trimethoxy-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6083724
[4-[(E)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6079659
[3-benzoyloxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3636637
[4-[(E)-[(3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 110506028
[4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060500
[4-[(Z)-[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6048625
3,5-dimethoxy-N-[2-oxo-2-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 4692929

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 5187244) is [4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is COc1cc(C(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3cccs3)cc2)cc(OC)c1OC.
What is the InChIKey of [4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is BMDBWUDTBBAGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-31-18-11-16(12-19(32-2)22(18)33-3)23(29)25-14-21(28)27-26-13-15-6-8-17(9-7-15)34-24(30)20-5-4-10-35-20/h4-13H,14H2,1-3H3,(H,25,29)(H,27,28).
What are the key properties of [4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 497.53 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 5187244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).