[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

C25H18Cl2N2O5S — CID 3616654

IUPAC[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)Oc3ccc(C=NNC(=O)COc4ccc(Cl)cc4)cc3)sc2c1
InChIInChI=1S/C25H18Cl2N2O5S/c1-32-19-10-11-20-21(12-19)35-24(23(20)27)25(31)34-18-6-2-15(3-7-18)13-28-29-22(30)14-33-17-8-4-16(26)5-9-17/h2-13H,14H2,1H3,(H,29,30)
InChIKeyWSZBZHJZMUCIHO-UHFFFAOYSA-N
MW529.40 g/mol
LogP5.97
Rot. Bonds8

About [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 3616654) has the molecular formula C25H18Cl2N2O5S and a molecular weight of 529.40 g/mol. Its IUPAC name is [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
PubChem CID3616654
Molecular FormulaC25H18Cl2N2O5S
Molecular Weight529.40 g/mol
Exact Mass528.03
IUPAC Name[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
SMILESCOc1ccc2c(Cl)c(C(=O)Oc3ccc(C=NNC(=O)COc4ccc(Cl)cc4)cc3)sc2c1
InChIInChI=1S/C25H18Cl2N2O5S/c1-32-19-10-11-20-21(12-19)35-24(23(20)27)25(31)34-18-6-2-15(3-7-18)13-28-29-22(30)14-33-17-8-4-16(26)5-9-17/h2-13H,14H2,1H3,(H,29,30)
InChIKeyWSZBZHJZMUCIHO-UHFFFAOYSA-N
XLogP5.97
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.40
LogP ≤ 55.97
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'}

Analyze [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 4135162
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4140120
[4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 6025019
[4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 6297118
[4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3396585
[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6114136
[4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6181397
2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898643
(4-ethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 905320
[4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6271641
[3-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6024391
(4-chlorophenyl) 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225778

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 3616654) is [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is COc1ccc2c(Cl)c(C(=O)Oc3ccc(C=NNC(=O)COc4ccc(Cl)cc4)cc3)sc2c1.
What is the InChIKey of [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is WSZBZHJZMUCIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O5S/c1-32-19-10-11-20-21(12-19)35-24(23(20)27)25(31)34-18-6-2-15(3-7-18)13-28-29-22(30)14-33-17-8-4-16(26)5-9-17/h2-13H,14H2,1H3,(H,29,30).
What are the key properties of [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?
[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 529.40 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3616654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).