[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium

C26H25N3O3PS+ — CID 173062928

About [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium

[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium (PubChem CID 173062928) has the molecular formula C26H25N3O3PS+ and a molecular weight of 490.55 g/mol. Its IUPAC name is [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium.

Molecular Properties

• Compound Name: [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium
• PubChem CID: 173062928
• Molecular Formula: C26H25N3O3PS+
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.13
• IUPAC Name: [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium
• SMILES: CC(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)(Cc1cccnc1)O[PH+]=O
• InChI: InChI=1S/C26H24N3O3PS/c1-26(32-33-31,16-19-4-2-12-28-17-19)15-18-6-8-20(9-7-18)25(30)29-23-14-21(10-11-22(23)27)24-5-3-13-34-24/h2-14,17,33H,15-16,27H2,1H3/p+1
• InChIKey: JNMVHFDLFVNTDF-UHFFFAOYSA-O
• XLogP: 6.14
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
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-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium?

The IUPAC name of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium (CID 173062928) is [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium.

What is the SMILES notation for [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium?

The canonical SMILES for [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium is CC(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)(Cc1cccnc1)O[PH+]=O.

What is the InChIKey of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium?

The InChIKey is JNMVHFDLFVNTDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24N3O3PS/c1-26(32-33-31,16-19-4-2-12-28-17-19)15-18-6-8-20(9-7-18)25(30)29-23-14-21(10-11-22(23)27)24-5-3-13-34-24/h2-14,17,33H,15-16,27H2,1H3/p+1.

What are the key properties of [1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium?

[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium has a molecular weight of 490.55 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 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-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium is sourced from PubChem (CID 173062928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).