N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine

C23H28N4O2S — CID 88661783

About N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine

N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine (PubChem CID 88661783) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine.

Molecular Properties

• Compound Name: N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine
• PubChem CID: 88661783
• Molecular Formula: C23H28N4O2S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.19
• IUPAC Name: N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine
• SMILES: CON=C1C(C)(C)c2cc3nc(SCc4nccc(OC)c4C)[nH]c3cc2C1(C)C
• InChI: InChI=1S/C23H28N4O2S/c1-13-18(24-9-8-19(13)28-6)12-30-21-25-16-10-14-15(11-17(16)26-21)23(4,5)20(27-29-7)22(14,2)3/h8-11H,12H2,1-7H3,(H,25,26)
• InChIKey: DQHRTKLKHPPIBO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine?

The IUPAC name of N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine (CID 88661783) is N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine.

What is the SMILES notation for N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine?

The canonical SMILES for N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine is CON=C1C(C)(C)c2cc3nc(SCc4nccc(OC)c4C)[nH]c3cc2C1(C)C.

What is the InChIKey of N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine?

The InChIKey is DQHRTKLKHPPIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-13-18(24-9-8-19(13)28-6)12-30-21-25-16-10-14-15(11-17(16)26-21)23(4,5)20(27-29-7)22(14,2)3/h8-11H,12H2,1-7H3,(H,25,26).

What are the key properties of N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine?

N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine has a molecular weight of 424.57 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methoxy-2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-imine is sourced from PubChem (CID 88661783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).