[2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C26H21ClN2O6S — CID 3270219

IUPAC[2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1cc(C(=O)NN=Cc2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc(OC)c1OC
InChIInChI=1S/C26H21ClN2O6S/c1-32-19-12-16(13-20(33-2)23(19)34-3)25(30)29-28-14-15-8-4-6-10-18(15)35-26(31)24-22(27)17-9-5-7-11-21(17)36-24/h4-14H,1-3H3,(H,29,30)
InChIKeySDYKIECBNIHLKS-UHFFFAOYSA-N
MW524.98 g/mol
LogP5.56
Rot. Bonds8

About [2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 3270219) has the molecular formula C26H21ClN2O6S and a molecular weight of 524.98 g/mol. Its IUPAC name is [2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID3270219
Molecular FormulaC26H21ClN2O6S
Molecular Weight524.98 g/mol
Exact Mass524.08
IUPAC Name[2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCOc1cc(C(=O)NN=Cc2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc(OC)c1OC
InChIInChI=1S/C26H21ClN2O6S/c1-32-19-12-16(13-20(33-2)23(19)34-3)25(30)29-28-14-15-8-4-6-10-18(15)35-26(31)24-22(27)17-9-5-7-11-21(17)36-24/h4-14H,1-3H3,(H,29,30)
InChIKeySDYKIECBNIHLKS-UHFFFAOYSA-N
XLogP5.56
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.98
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze [2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(benzoylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4522801
[2-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6266783
[2-[(E)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6896262
[2-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 44722053
[2-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4188098
[2-[(Z)-[[4-[(4-chlorophenoxy)methyl]benzoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6265408
3-chloro-N-[2-[(2Z)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 6114595
[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
[2-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5014203
[2-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6031521
[2-[(Z)-[[(2R)-2-(3-chlorophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 92838092

Frequently Asked Questions

What is the IUPAC name of [2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 3270219) is [2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is COc1cc(C(=O)NN=Cc2ccccc2OC(=O)c2sc3ccccc3c2Cl)cc(OC)c1OC.
What is the InChIKey of [2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is SDYKIECBNIHLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O6S/c1-32-19-12-16(13-20(33-2)23(19)34-3)25(30)29-28-14-15-8-4-6-10-18(15)35-26(31)24-22(27)17-9-5-7-11-21(17)36-24/h4-14H,1-3H3,(H,29,30).
What are the key properties of [2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 524.98 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3270219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).