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

C25H24N3O4PS — CID 25012983

IUPAC[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid
SMILESCOP(=O)(O)C(Cc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=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)
InChIKeyKGPDUVMWGFEQJV-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.76
Rot. Bonds8

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 CID25012983
Molecular FormulaC25H24N3O4PS
Molecular Weight493.53 g/mol
Exact Mass493.12
IUPAC Name[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-pyridin-3-ylethyl]-methoxyphosphinic acid
SMILESCOP(=O)(O)C(Cc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=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)
InChIKeyKGPDUVMWGFEQJV-UHFFFAOYSA-N
XLogP5.76
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).