[4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

C23H16ClN3O4S — CID 6025019

IUPAC[4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N\NC(=O)c4ccncc4)cc3)sc2c1
InChIInChI=1S/C23H16ClN3O4S/c1-30-17-6-7-18-19(12-17)32-21(20(18)24)23(29)31-16-4-2-14(3-5-16)13-26-27-22(28)15-8-10-25-11-9-15/h2-13H,1H3,(H,27,28)/b26-13-
InChIKeyWELKBDFCFSJKGF-ZMFRSBBQSA-N
MW465.92 g/mol
LogP4.94
Rot. Bonds6

About [4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

[4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 6025019) has the molecular formula C23H16ClN3O4S and a molecular weight of 465.92 g/mol. Its IUPAC name is [4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID6025019
Molecular FormulaC23H16ClN3O4S
Molecular Weight465.92 g/mol
Exact Mass465.06
IUPAC Name[4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N\NC(=O)c4ccncc4)cc3)sc2c1
InChIInChI=1S/C23H16ClN3O4S/c1-30-17-6-7-18-19(12-17)32-21(20(18)24)23(29)31-16-4-2-14(3-5-16)13-26-27-22(28)15-8-10-25-11-9-15/h2-13H,1H3,(H,27,28)/b26-13-
InChIKeyWELKBDFCFSJKGF-ZMFRSBBQSA-N
XLogP4.94
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 54.94
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

[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 4135162
[4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3396585
[4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 6297118
[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3616654
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2247457
[3-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4063809
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5237117
[4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate
CID 45128969
[4-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6047839
[4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 51060643
methyl 4-[[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]benzoate
CID 4609140
[4-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4192469

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 6025019) is [4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N\NC(=O)c4ccncc4)cc3)sc2c1.
What is the InChIKey of [4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is WELKBDFCFSJKGF-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H16ClN3O4S/c1-30-17-6-7-18-19(12-17)32-21(20(18)24)23(29)31-16-4-2-14(3-5-16)13-26-27-22(28)15-8-10-25-11-9-15/h2-13H,1H3,(H,27,28)/b26-13-.
What are the key properties of [4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
[4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 465.92 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 6025019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).