N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C24H17BrClN3O5S — CID 126391917

About N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126391917) has the molecular formula C24H17BrClN3O5S and a molecular weight of 574.84 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 126391917
• Molecular Formula: C24H17BrClN3O5S
• Molecular Weight: 574.84 g/mol
• Exact Mass: 572.98
• IUPAC Name: N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: COc1cc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C24H17BrClN3O5S/c1-33-20-9-14(8-18(25)23(20)34-13-15-4-2-3-5-19(15)26)12-27-28-24(30)22-11-16-10-17(29(31)32)6-7-21(16)35-22/h2-12H,13H2,1H3,(H,28,30)/b27-12+
• InChIKey: WAVMKVAGIJUFTD-KKMKTNMSSA-N
• XLogP: 6.58
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.84
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126391917) is N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is COc1cc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is WAVMKVAGIJUFTD-KKMKTNMSSA-N. The full InChI is InChI=1S/C24H17BrClN3O5S/c1-33-20-9-14(8-18(25)23(20)34-13-15-4-2-3-5-19(15)26)12-27-28-24(30)22-11-16-10-17(29(31)32)6-7-21(16)35-22/h2-12H,13H2,1H3,(H,28,30)/b27-12+.

What are the key properties of N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 574.84 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126391917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).