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

C25H19ClN2O4S — CID 4140120

IUPAC[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1ccccc1OCC(=O)NN=Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C25H19ClN2O4S/c1-16-6-2-4-8-20(16)31-15-22(29)28-27-14-17-10-12-18(13-11-17)32-25(30)24-23(26)19-7-3-5-9-21(19)33-24/h2-14H,15H2,1H3,(H,28,29)
InChIKeyYXHGMQJQIINJBI-UHFFFAOYSA-N
MW478.96 g/mol
LogP5.61
Rot. Bonds7

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

[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 4140120) has the molecular formula C25H19ClN2O4S and a molecular weight of 478.96 g/mol. Its IUPAC name is [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID4140120
Molecular FormulaC25H19ClN2O4S
Molecular Weight478.96 g/mol
Exact Mass478.08
IUPAC Name[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESCc1ccccc1OCC(=O)NN=Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C25H19ClN2O4S/c1-16-6-2-4-8-20(16)31-15-22(29)28-27-14-17-10-12-18(13-11-17)32-25(30)24-23(26)19-7-3-5-9-21(19)33-24/h2-14H,15H2,1H3,(H,28,29)
InChIKeyYXHGMQJQIINJBI-UHFFFAOYSA-N
XLogP5.61
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 ≤ 55.61
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

[3-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6024391
[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3616654
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 6870806
[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4187386
[4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6025641
[2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6031195
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2247457
[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6296924
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1270713
[4-[(Z)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6181397
[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

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 4140120) is [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is Cc1ccccc1OCC(=O)NN=Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is YXHGMQJQIINJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4S/c1-16-6-2-4-8-20(16)31-15-22(29)28-27-14-17-10-12-18(13-11-17)32-25(30)24-23(26)19-7-3-5-9-21(19)33-24/h2-14H,15H2,1H3,(H,28,29).
What are the key properties of [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 478.96 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4140120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).