3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide

C27H25ClFN4OPS — CID 143424801

About 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide

3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 143424801) has the molecular formula C27H25ClFN4OPS and a molecular weight of 539.02 g/mol. Its IUPAC name is 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide
• PubChem CID: 143424801
• Molecular Formula: C27H25ClFN4OPS
• Molecular Weight: 539.02 g/mol
• Exact Mass: 538.12
• IUPAC Name: 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide
• SMILES: C=C/C=C\C=C(\Cl)C(C)C(C)Pc1cc(-n2cnc3cc(-c4ccnc(F)c4)ccc32)sc1C(N)=O
• InChI: InChI=1S/C27H25ClFN4OPS/c1-4-5-6-7-20(28)16(2)17(3)35-23-14-25(36-26(23)27(30)34)33-15-32-21-12-18(8-9-22(21)33)19-10-11-31-24(29)13-19/h4-17,35H,1H2,2-3H3,(H2,30,34)/b6-5-,20-7+
• InChIKey: VFOMJXWUHCRXTN-GNTSWZRDSA-N
• XLogP: 6.58
• TPSA: 73.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.02
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide?

The IUPAC name of 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide (CID 143424801) is 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide.

What is the SMILES notation for 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide?

The canonical SMILES for 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide is C=C/C=C\C=C(\Cl)C(C)C(C)Pc1cc(-n2cnc3cc(-c4ccnc(F)c4)ccc32)sc1C(N)=O.

What is the InChIKey of 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide?

The InChIKey is VFOMJXWUHCRXTN-GNTSWZRDSA-N. The full InChI is InChI=1S/C27H25ClFN4OPS/c1-4-5-6-7-20(28)16(2)17(3)35-23-14-25(36-26(23)27(30)34)33-15-32-21-12-18(8-9-22(21)33)19-10-11-31-24(29)13-19/h4-17,35H,1H2,2-3H3,(H2,30,34)/b6-5-,20-7+.

What are the key properties of 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide?

3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 539.02 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4E,6Z)-4-chloro-3-methylnona-4,6,8-trien-2-yl]phosphanyl-5-[5-(2-fluoro-4-pyridinyl)benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 143424801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).