[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid

C25H24N3O4PS — CID 25012983

About [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid

[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid (PubChem CID 25012983) has the molecular formula C25H24N3O4PS and a molecular weight of 493.53 g/mol. Its IUPAC name is [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid.

Molecular Properties

• Compound Name: [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid
• PubChem CID: 25012983
• Molecular Formula: C25H24N3O4PS
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.12
• IUPAC Name: [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid
• SMILES: COP(=O)(O)C(Cc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
• InChI: InChI=1S/C25H24N3O4PS/c1-32-33(30,31)23(14-17-4-2-12-27-16-17)18-6-8-19(9-7-18)25(29)28-22-15-20(10-11-21(22)26)24-5-3-13-34-24/h2-13,15-16,23H,14,26H2,1H3,(H,28,29)(H,30,31)
• InChIKey: KGPDUVMWGFEQJV-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 114.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid?

The IUPAC name of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid (CID 25012983) is [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid.

What is the SMILES notation for [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid?

The canonical SMILES for [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid is COP(=O)(O)C(Cc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.

What is the InChIKey of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid?

The InChIKey is KGPDUVMWGFEQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N3O4PS/c1-32-33(30,31)23(14-17-4-2-12-27-16-17)18-6-8-19(9-7-18)25(29)28-22-15-20(10-11-21(22)26)24-5-3-13-34-24/h2-13,15-16,23H,14,26H2,1H3,(H,28,29)(H,30,31).

What are the key properties of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid?

[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid has a molecular weight of 493.53 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid is sourced from PubChem (CID 25012983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).