[3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C25H18ClN3O4S — CID 3327589

About [3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 3327589) has the molecular formula C25H18ClN3O4S and a molecular weight of 491.96 g/mol. Its IUPAC name is [3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 3327589
• Molecular Formula: C25H18ClN3O4S
• Molecular Weight: 491.96 g/mol
• Exact Mass: 491.07
• IUPAC Name: [3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: Cc1cccc(NC(=O)C(=O)NN=Cc2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)c1
• InChI: InChI=1S/C25H18ClN3O4S/c1-15-6-4-8-17(12-15)28-23(30)24(31)29-27-14-16-7-5-9-18(13-16)33-25(32)22-21(26)19-10-2-3-11-20(19)34-22/h2-14H,1H3,(H,28,30)(H,29,31)
• InChIKey: IRJVZZVBRYMICB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.96
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 3327589) is [3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is Cc1cccc(NC(=O)C(=O)NN=Cc2cccc(OC(=O)c3sc4ccccc4c3Cl)c2)c1.

What is the InChIKey of [3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The InChIKey is IRJVZZVBRYMICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4S/c1-15-6-4-8-17(12-15)28-23(30)24(31)29-27-14-16-7-5-9-18(13-16)33-25(32)22-21(26)19-10-2-3-11-20(19)34-22/h2-14H,1H3,(H,28,30)(H,29,31).

What are the key properties of [3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

[3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 491.96 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3327589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).