[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate

C25H16Cl3N3O5S — CID 3798331

About [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate

[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 3798331) has the molecular formula C25H16Cl3N3O5S and a molecular weight of 576.85 g/mol. Its IUPAC name is [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 3798331
• Molecular Formula: C25H16Cl3N3O5S
• Molecular Weight: 576.85 g/mol
• Exact Mass: 574.99
• IUPAC Name: [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: COc1cc(C=NNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C25H16Cl3N3O5S/c1-35-19-10-13(12-29-31-24(33)23(32)30-14-7-8-16(26)17(27)11-14)6-9-18(19)36-25(34)22-21(28)15-4-2-3-5-20(15)37-22/h2-12H,1H3,(H,30,32)(H,31,33)
• InChIKey: ISYILHUSUBPGRS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.85
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 3798331) is [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate is COc1cc(C=NNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(=O)c1sc2ccccc2c1Cl.

What is the InChIKey of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The InChIKey is ISYILHUSUBPGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3N3O5S/c1-35-19-10-13(12-29-31-24(33)23(32)30-14-7-8-16(26)17(27)11-14)6-9-18(19)36-25(34)22-21(28)15-4-2-3-5-20(15)37-22/h2-12H,1H3,(H,30,32)(H,31,33).

What are the key properties of [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate?

[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 576.85 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3798331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).