N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C23H14ClI2N3O4S — CID 126391358

About N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126391358) has the molecular formula C23H14ClI2N3O4S and a molecular weight of 717.71 g/mol. Its IUPAC name is N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 126391358
• Molecular Formula: C23H14ClI2N3O4S
• Molecular Weight: 717.71 g/mol
• Exact Mass: 716.85
• IUPAC Name: N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: O=C(N/N=C\c1cc(I)c(OCc2ccccc2Cl)c(I)c1)c1cc2cc([N+](=O)[O-])ccc2s1
• InChI: InChI=1S/C23H14ClI2N3O4S/c24-17-4-2-1-3-14(17)12-33-22-18(25)7-13(8-19(22)26)11-27-28-23(30)21-10-15-9-16(29(31)32)5-6-20(15)34-21/h1-11H,12H2,(H,28,30)/b27-11-
• InChIKey: SAKMVSDDSKIXAO-BCHBDCPOSA-N
• XLogP: 7.01
• 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	717.71
LogP ≤ 5	7.01
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)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126391358) is N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is O=C(N/N=C\c1cc(I)c(OCc2ccccc2Cl)c(I)c1)c1cc2cc([N+](=O)[O-])ccc2s1.

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

The InChIKey is SAKMVSDDSKIXAO-BCHBDCPOSA-N. The full InChI is InChI=1S/C23H14ClI2N3O4S/c24-17-4-2-1-3-14(17)12-33-22-18(25)7-13(8-19(22)26)11-27-28-23(30)21-10-15-9-16(29(31)32)5-6-20(15)34-21/h1-11H,12H2,(H,28,30)/b27-11-.

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

N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 717.71 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126391358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).