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

C25H20ClN3O5S2 — CID 4187386

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

[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 4187386) has the molecular formula C25H20ClN3O5S2 and a molecular weight of 542.04 g/mol. Its IUPAC name is [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 4187386
• Molecular Formula: C25H20ClN3O5S2
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.05
• IUPAC Name: [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1
• InChI: InChI=1S/C25H20ClN3O5S2/c1-16-6-12-19(13-7-16)36(32,33)28-15-22(30)29-27-14-17-8-10-18(11-9-17)34-25(31)24-23(26)20-4-2-3-5-21(20)35-24/h2-14,28H,15H2,1H3,(H,29,30)
• InChIKey: LNIIKXULJZLJQH-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 113.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 4187386) is [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

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

The canonical SMILES for [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is Cc1ccc(S(=O)(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3sc4ccccc4c3Cl)cc2)cc1.

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

The InChIKey is LNIIKXULJZLJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O5S2/c1-16-6-12-19(13-7-16)36(32,33)28-15-22(30)29-27-14-17-8-10-18(11-9-17)34-25(31)24-23(26)20-4-2-3-5-21(20)35-24/h2-14,28H,15H2,1H3,(H,29,30).

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

[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 542.04 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4187386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).