N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C29H22IN3O5S — CID 126390873

About N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 126390873) has the molecular formula C29H22IN3O5S and a molecular weight of 651.48 g/mol. Its IUPAC name is N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 126390873
• Molecular Formula: C29H22IN3O5S
• Molecular Weight: 651.48 g/mol
• Exact Mass: 651.03
• IUPAC Name: N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C29H22IN3O5S/c1-2-37-25-13-18(12-24(30)28(25)38-17-20-8-5-7-19-6-3-4-9-23(19)20)16-31-32-29(34)27-15-21-14-22(33(35)36)10-11-26(21)39-27/h3-16H,2,17H2,1H3,(H,32,34)/b31-16-
• InChIKey: PKJDRJGPOIZUMU-ACXHZZMFSA-N
• XLogP: 7.31
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.48
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 126390873) is N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is CCOc1cc(/C=N\NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is PKJDRJGPOIZUMU-ACXHZZMFSA-N. The full InChI is InChI=1S/C29H22IN3O5S/c1-2-37-25-13-18(12-24(30)28(25)38-17-20-8-5-7-19-6-3-4-9-23(19)20)16-31-32-29(34)27-15-21-14-22(33(35)36)10-11-26(21)39-27/h3-16H,2,17H2,1H3,(H,32,34)/b31-16-.

What are the key properties of N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?

N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 651.48 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126390873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).