[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate

C30H21Cl2N3O6S2 — CID 6024110

About [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate

[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 6024110) has the molecular formula C30H21Cl2N3O6S2 and a molecular weight of 654.55 g/mol. Its IUPAC name is [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 6024110
• Molecular Formula: C30H21Cl2N3O6S2
• Molecular Weight: 654.55 g/mol
• Exact Mass: 653.02
• IUPAC Name: [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: COc1cc(/C=N\NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C30H21Cl2N3O6S2/c1-40-25-16-18(10-15-24(25)41-30(37)28-27(32)22-7-3-5-9-26(22)42-28)17-33-34-29(36)21-6-2-4-8-23(21)35-43(38,39)20-13-11-19(31)12-14-20/h2-17,35H,1H3,(H,34,36)/b33-17-
• InChIKey: VTRGUMSBTCWLQB-FZPRHHONSA-N
• XLogP: 7.00
• TPSA: 123.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.55
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 6024110) is [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate is COc1cc(/C=N\NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1sc2ccccc2c1Cl.

What is the InChIKey of [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The InChIKey is VTRGUMSBTCWLQB-FZPRHHONSA-N. The full InChI is InChI=1S/C30H21Cl2N3O6S2/c1-40-25-16-18(10-15-24(25)41-30(37)28-27(32)22-7-3-5-9-26(22)42-28)17-33-34-29(36)21-6-2-4-8-23(21)35-43(38,39)20-13-11-19(31)12-14-20/h2-17,35H,1H3,(H,34,36)/b33-17-.

What are the key properties of [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 654.55 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 6024110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).