[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C25H19ClN2O4S — CID 44722053

IUPAC[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCOc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C25H19ClN2O4S/c1-2-31-18-13-11-16(12-14-18)24(29)28-27-15-17-7-3-5-9-20(17)32-25(30)23-22(26)19-8-4-6-10-21(19)33-23/h3-15H,2H2,1H3,(H,28,29)/b27-15+
InChIKeyUSPMGXFTWBCKNM-JFLMPSFJSA-N
MW478.96 g/mol
LogP5.94
Rot. Bonds7

About [2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 44722053) has the molecular formula C25H19ClN2O4S and a molecular weight of 478.96 g/mol. Its IUPAC name is [2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID44722053
Molecular FormulaC25H19ClN2O4S
Molecular Weight478.96 g/mol
Exact Mass478.08
IUPAC Name[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCCOc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C25H19ClN2O4S/c1-2-31-18-13-11-16(12-14-18)24(29)28-27-15-17-7-3-5-9-20(17)32-25(30)23-22(26)19-8-4-6-10-21(19)33-23/h3-15H,2H2,1H3,(H,28,29)/b27-15+
InChIKeyUSPMGXFTWBCKNM-JFLMPSFJSA-N
XLogP5.94
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-[[4-[(4-chlorophenoxy)methyl]benzoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6265408
[2-[(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4522801
[2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6896262
[2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6031521
[2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3270219
[2-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6266783
3-chloro-N-[(4-ethoxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4689415
[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4188098
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2247457
[2-[[2-(4-bromophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3586486
[2-[(Z)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6265286
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4063809

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 44722053) is [2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is CCOc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of [2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is USPMGXFTWBCKNM-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H19ClN2O4S/c1-2-31-18-13-11-16(12-14-18)24(29)28-27-15-17-7-3-5-9-20(17)32-25(30)23-22(26)19-8-4-6-10-21(19)33-23/h3-15H,2H2,1H3,(H,28,29)/b27-15+.
What are the key properties of [2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 478.96 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 44722053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).