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

C25H16Cl3N3O4S — CID 5216284

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

[3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 5216284) has the molecular formula C25H16Cl3N3O4S and a molecular weight of 560.85 g/mol. Its IUPAC name is [3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 5216284
• Molecular Formula: C25H16Cl3N3O4S
• Molecular Weight: 560.85 g/mol
• Exact Mass: 558.99
• IUPAC Name: [3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NN=Cc1cccc(OC(=O)c2sc3ccccc3c2Cl)c1
• InChI: InChI=1S/C25H16Cl3N3O4S/c26-18-9-8-15(11-19(18)27)24(33)29-13-21(32)31-30-12-14-4-3-5-16(10-14)35-25(34)23-22(28)17-6-1-2-7-20(17)36-23/h1-12H,13H2,(H,29,33)(H,31,32)
• InChIKey: HDQYYKCRQQEGBC-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.85
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 5216284) is [3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NN=Cc1cccc(OC(=O)c2sc3ccccc3c2Cl)c1.

What is the InChIKey of [3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The InChIKey is HDQYYKCRQQEGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3N3O4S/c26-18-9-8-15(11-19(18)27)24(33)29-13-21(32)31-30-12-14-4-3-5-16(10-14)35-25(34)23-22(28)17-6-1-2-7-20(17)36-23/h1-12H,13H2,(H,29,33)(H,31,32).

What are the key properties of [3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

[3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 560.85 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 5216284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).