N-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide

C22H25N2O4PS — CID 25012816

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide
SMILESCCOP(=O)(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)OCC
InChIInChI=1S/C22H25N2O4PS/c1-3-27-29(26,28-4-2)15-16-7-9-17(10-8-16)22(25)24-20-14-18(11-12-19(20)23)21-6-5-13-30-21/h5-14H,3-4,15,23H2,1-2H3,(H,24,25)
InChIKeyYTUZNJNHFHNOAH-UHFFFAOYSA-N
MW444.49 g/mol
LogP6.02
Rot. Bonds9

About N-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide (PubChem CID 25012816) has the molecular formula C22H25N2O4PS and a molecular weight of 444.49 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide
PubChem CID25012816
Molecular FormulaC22H25N2O4PS
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide
SMILESCCOP(=O)(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)OCC
InChIInChI=1S/C22H25N2O4PS/c1-3-27-29(26,28-4-2)15-16-7-9-17(10-8-16)22(25)24-20-14-18(11-12-19(20)23)21-6-5-13-30-21/h5-14H,3-4,15,23H2,1-2H3,(H,24,25)
InChIKeyYTUZNJNHFHNOAH-UHFFFAOYSA-N
XLogP6.02
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.02
H-Bond Donors ≤ 52
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 N-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide (CID 25012816) is N-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide is CCOP(=O)(Cc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1)OCC.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide?
The InChIKey is YTUZNJNHFHNOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2O4PS/c1-3-27-29(26,28-4-2)15-16-7-9-17(10-8-16)22(25)24-20-14-18(11-12-19(20)23)21-6-5-13-30-21/h5-14H,3-4,15,23H2,1-2H3,(H,24,25).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide has a molecular weight of 444.49 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-(diethoxyphosphorylmethyl)benzamide is sourced from PubChem (CID 25012816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).