[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid

C19H19N2O4PS — CID 87353562

IUPAC[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid
SMILESCOP(=O)(O)Cc1ccc(C(=O)N(N)c2cccc(-c3cccs3)c2)cc1
InChIInChI=1S/C19H19N2O4PS/c1-25-26(23,24)13-14-7-9-15(10-8-14)19(22)21(20)17-5-2-4-16(12-17)18-6-3-11-27-18/h2-12H,13,20H2,1H3,(H,23,24)
InChIKeyLGKVIYZXGLLZLK-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.27
Rot. Bonds6

About [4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid

[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid (PubChem CID 87353562) has the molecular formula C19H19N2O4PS and a molecular weight of 402.41 g/mol. Its IUPAC name is [4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid.

Molecular Properties

Compound Name[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid
PubChem CID87353562
Molecular FormulaC19H19N2O4PS
Molecular Weight402.41 g/mol
Exact Mass402.08
IUPAC Name[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid
SMILESCOP(=O)(O)Cc1ccc(C(=O)N(N)c2cccc(-c3cccs3)c2)cc1
InChIInChI=1S/C19H19N2O4PS/c1-25-26(23,24)13-14-7-9-15(10-8-14)19(22)21(20)17-5-2-4-16(12-17)18-6-3-11-27-18/h2-12H,13,20H2,1H3,(H,23,24)
InChIKeyLGKVIYZXGLLZLK-UHFFFAOYSA-N
XLogP4.27
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid?
The IUPAC name of [4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid (CID 87353562) is [4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid.
What is the SMILES notation for [4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid?
The canonical SMILES for [4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid is COP(=O)(O)Cc1ccc(C(=O)N(N)c2cccc(-c3cccs3)c2)cc1.
What is the InChIKey of [4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid?
The InChIKey is LGKVIYZXGLLZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O4PS/c1-25-26(23,24)13-14-7-9-15(10-8-14)19(22)21(20)17-5-2-4-16(12-17)18-6-3-11-27-18/h2-12H,13,20H2,1H3,(H,23,24).
What are the key properties of [4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid?
[4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid has a molecular weight of 402.41 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[amino-(3-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-methoxyphosphinic acid is sourced from PubChem (CID 87353562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).