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

C28H23N3O6S — CID 3969826

IUPAC[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate
SMILESCCOc1cc(C=NNC(=O)C(=Cc2cccs2)NC(=O)c2ccccc2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C28H23N3O6S/c1-2-35-25-16-19(12-13-23(25)37-28(34)24-11-6-14-36-24)18-29-31-27(33)22(17-21-10-7-15-38-21)30-26(32)20-8-4-3-5-9-20/h3-18H,2H2,1H3,(H,30,32)(H,31,33)
InChIKeyGGIBSFXRQZIOKZ-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.88
Rot. Bonds10

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

[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate (PubChem CID 3969826) has the molecular formula C28H23N3O6S and a molecular weight of 529.57 g/mol. Its IUPAC name is [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate
PubChem CID3969826
Molecular FormulaC28H23N3O6S
Molecular Weight529.57 g/mol
Exact Mass529.13
IUPAC Name[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate
SMILESCCOc1cc(C=NNC(=O)C(=Cc2cccs2)NC(=O)c2ccccc2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C28H23N3O6S/c1-2-35-25-16-19(12-13-23(25)37-28(34)24-11-6-14-36-24)18-29-31-27(33)22(17-21-10-7-15-38-21)30-26(32)20-8-4-3-5-9-20/h3-18H,2H2,1H3,(H,30,32)(H,31,33)
InChIKeyGGIBSFXRQZIOKZ-UHFFFAOYSA-N
XLogP4.88
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.88
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] thiophene-2-carboxylate
CID 5097372
[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
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
[4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
CID 129439357
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
N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 56688798
[4-[[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-fluorobenzoate
CID 5204405
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 1243915

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate (CID 3969826) is [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate is CCOc1cc(C=NNC(=O)C(=Cc2cccs2)NC(=O)c2ccccc2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate?
The InChIKey is GGIBSFXRQZIOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6S/c1-2-35-25-16-19(12-13-23(25)37-28(34)24-11-6-14-36-24)18-29-31-27(33)22(17-21-10-7-15-38-21)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] furan-2-carboxylate?
[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate has a molecular weight of 529.57 g/mol, XLogP of 4.88, 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] furan-2-carboxylate is sourced from PubChem (CID 3969826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).