N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C24H17I2N3O4S — CID 126391204

About N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126391204) has the molecular formula C24H17I2N3O4S and a molecular weight of 697.29 g/mol. Its IUPAC name is N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 126391204
• Molecular Formula: C24H17I2N3O4S
• Molecular Weight: 697.29 g/mol
• Exact Mass: 696.90
• IUPAC Name: N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: Cc1cccc(COc2c(I)cc(/C=N\NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)cc2I)c1
• InChI: InChI=1S/C24H17I2N3O4S/c1-14-3-2-4-15(7-14)13-33-23-19(25)8-16(9-20(23)26)12-27-28-24(30)22-11-17-10-18(29(31)32)5-6-21(17)34-22/h2-12H,13H2,1H3,(H,28,30)/b27-12-
• InChIKey: QXBVPVNDICXALZ-PPDIBHTLSA-N
• XLogP: 6.67
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.29
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126391204) is N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is Cc1cccc(COc2c(I)cc(/C=N\NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)cc2I)c1.

What is the InChIKey of N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is QXBVPVNDICXALZ-PPDIBHTLSA-N. The full InChI is InChI=1S/C24H17I2N3O4S/c1-14-3-2-4-15(7-14)13-33-23-19(25)8-16(9-20(23)26)12-27-28-24(30)22-11-17-10-18(29(31)32)5-6-21(17)34-22/h2-12H,13H2,1H3,(H,28,30)/b27-12-.

What are the key properties of N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 697.29 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126391204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).