[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate

C28H23N3O5S2 — CID 5097372

IUPAC[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
SMILESCCOc1cc(C=NNC(=O)C(=Cc2cccs2)NC(=O)c2ccccc2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C28H23N3O5S2/c1-2-35-24-16-19(12-13-23(24)36-28(34)25-11-7-15-38-25)18-29-31-27(33)22(17-21-10-6-14-37-21)30-26(32)20-8-4-3-5-9-20/h3-18H,2H2,1H3,(H,30,32)(H,31,33)
InChIKeyITUHMDLMXIQDBF-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.35
Rot. Bonds10

About [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate

[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate (PubChem CID 5097372) has the molecular formula C28H23N3O5S2 and a molecular weight of 545.64 g/mol. Its IUPAC name is [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
PubChem CID5097372
Molecular FormulaC28H23N3O5S2
Molecular Weight545.64 g/mol
Exact Mass545.11
IUPAC Name[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
SMILESCCOc1cc(C=NNC(=O)C(=Cc2cccs2)NC(=O)c2ccccc2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C28H23N3O5S2/c1-2-35-24-16-19(12-13-23(24)36-28(34)25-11-7-15-38-25)18-29-31-27(33)22(17-21-10-6-14-37-21)30-26(32)20-8-4-3-5-9-20/h3-18H,2H2,1H3,(H,30,32)(H,31,33)
InChIKeyITUHMDLMXIQDBF-UHFFFAOYSA-N
XLogP5.35
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 3969826
[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 4270076
N-[(Z)-3-[(2E)-2-[(2-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 46502300
[2-ethoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
CID 5340882
N-[(E)-3-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 46502298
N-[3-(2-benzylidenehydrazinyl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816806
[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883130
[2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 3128062
N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 6385489
N-[3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2881971
N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 136691641
[2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 4230419

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate (CID 5097372) is [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate is CCOc1cc(C=NNC(=O)C(=Cc2cccs2)NC(=O)c2ccccc2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
The InChIKey is ITUHMDLMXIQDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5S2/c1-2-35-24-16-19(12-13-23(24)36-28(34)25-11-7-15-38-25)18-29-31-27(33)22(17-21-10-6-14-37-21)30-26(32)20-8-4-3-5-9-20/h3-18H,2H2,1H3,(H,30,32)(H,31,33).
What are the key properties of [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 5097372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).