[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid

C20H21N2O4PS — CID 25012818

IUPAC[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C20H21N2O4PS/c1-2-26-27(24,25)13-14-5-7-15(8-6-14)20(23)22-18-12-16(9-10-17(18)21)19-4-3-11-28-19/h3-12H,2,13,21H2,1H3,(H,22,23)(H,24,25)
InChIKeySGTDHRDPWCCRIU-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.97
Rot. Bonds7

About [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid

[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid (PubChem CID 25012818) has the molecular formula C20H21N2O4PS and a molecular weight of 416.44 g/mol. Its IUPAC name is [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid
PubChem CID25012818
Molecular FormulaC20H21N2O4PS
Molecular Weight416.44 g/mol
Exact Mass416.10
IUPAC Name[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C20H21N2O4PS/c1-2-26-27(24,25)13-14-5-7-15(8-6-14)20(23)22-18-12-16(9-10-17(18)21)19-4-3-11-28-19/h3-12H,2,13,21H2,1H3,(H,22,23)(H,24,25)
InChIKeySGTDHRDPWCCRIU-UHFFFAOYSA-N
XLogP4.97
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid?
The IUPAC name of [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid (CID 25012818) is [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid.
What is the SMILES notation for [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid?
The canonical SMILES for [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid is CCOP(=O)(O)Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid?
The InChIKey is SGTDHRDPWCCRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2O4PS/c1-2-26-27(24,25)13-14-5-7-15(8-6-14)20(23)22-18-12-16(9-10-17(18)21)19-4-3-11-28-19/h3-12H,2,13,21H2,1H3,(H,22,23)(H,24,25).
What are the key properties of [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid?
[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid has a molecular weight of 416.44 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl-ethoxyphosphinic acid is sourced from PubChem (CID 25012818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).