[2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

C19H18N4O4S — CID 11837865

IUPAC[2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc(/C=N/NC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C19H18N4O4S/c1-3-26-16-10-13(11-20-23-18(24)14-9-12(2)21-22-14)6-7-15(16)27-19(25)17-5-4-8-28-17/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24)/b20-11+
InChIKeyWVJQJJFCRVBVIU-RGVLZGJSSA-N
MW398.44 g/mol
LogP3.16
Rot. Bonds7

About [2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate

[2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (PubChem CID 11837865) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
PubChem CID11837865
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name[2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
SMILESCCOc1cc(/C=N/NC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C19H18N4O4S/c1-3-26-16-10-13(11-20-23-18(24)14-9-12(2)21-22-14)6-7-15(16)27-19(25)17-5-4-8-28-17/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24)/b20-11+
InChIKeyWVJQJJFCRVBVIU-RGVLZGJSSA-N
XLogP3.16
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
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-[(E)-(pyridine-2-carbonylhydrazinylidene)methyl]phenyl] thiophene-2-carboxylate
CID 5340882
[2-ethoxy-4-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 1128804
[2-ethoxy-4-[(Z)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5445776
[3-[[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 3730007
[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
[2-ethoxy-4-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5340935
[2-ethoxy-4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 41285226
[2-ethoxy-4-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 4230419
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2047569
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086
[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 5097372

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate (CID 11837865) is [2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is CCOc1cc(/C=N/NC(=O)c2cc(C)[nH]n2)ccc1OC(=O)c1cccs1.
What is the InChIKey of [2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
The InChIKey is WVJQJJFCRVBVIU-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-3-26-16-10-13(11-20-23-18(24)14-9-12(2)21-22-14)6-7-15(16)27-19(25)17-5-4-8-28-17/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24)/b20-11+.
What are the key properties of [2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate?
[2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 11837865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).