[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C19H22N2O5S — CID 6883130

IUPAC[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc(/C=N/NC(=O)OC(C)(C)C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C19H22N2O5S/c1-5-24-15-11-13(12-20-21-18(23)26-19(2,3)4)8-9-14(15)25-17(22)16-7-6-10-27-16/h6-12H,5H2,1-4H3,(H,21,23)/b20-12+
InChIKeyOZNIUKOBYYZCJW-UDWIEESQSA-N
MW390.46 g/mol
LogP4.22
Rot. Bonds6

About [2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 6883130) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID6883130
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc(/C=N/NC(=O)OC(C)(C)C)ccc1OC(=O)c1cccs1
InChIInChI=1S/C19H22N2O5S/c1-5-24-15-11-13(12-20-21-18(23)26-19(2,3)4)8-9-14(15)25-17(22)16-7-6-10-27-16/h6-12H,5H2,1-4H3,(H,21,23)/b20-12+
InChIKeyOZNIUKOBYYZCJW-UDWIEESQSA-N
XLogP4.22
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-ethoxy-4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 41285226
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086
[2-ethoxy-4-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
CID 5340882
[2-ethoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3730694
[2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 11837865
[2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 3128062
[2-ethoxy-4-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5340935
[4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 6065644
[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 5097372
[2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 4230419
tert-butyl N-[[4-[2-(dimethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamate
CID 2439383
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 6883130) is [2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is CCOc1cc(/C=N/NC(=O)OC(C)(C)C)ccc1OC(=O)c1cccs1.
What is the InChIKey of [2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is OZNIUKOBYYZCJW-UDWIEESQSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-5-24-15-11-13(12-20-21-18(23)26-19(2,3)4)8-9-14(15)25-17(22)16-7-6-10-27-16/h6-12H,5H2,1-4H3,(H,21,23)/b20-12+.
What are the key properties of [2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 6883130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).