N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide

C23H27N2O4PS — CID 90864626

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide
SMILESCC(C)(O)CCP(C)(=O)Oc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C23H27N2O4PS/c1-23(2,27)12-13-30(3,28)29-18-9-6-16(7-10-18)22(26)25-20-15-17(8-11-19(20)24)21-5-4-14-31-21/h4-11,14-15,27H,12-13,24H2,1-3H3,(H,25,26)
InChIKeyVKAMGGFAWCJDNS-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.70
Rot. Bonds8

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide (PubChem CID 90864626) has the molecular formula C23H27N2O4PS and a molecular weight of 458.52 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide
PubChem CID90864626
Molecular FormulaC23H27N2O4PS
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide
SMILESCC(C)(O)CCP(C)(=O)Oc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C23H27N2O4PS/c1-23(2,27)12-13-30(3,28)29-18-9-6-16(7-10-18)22(26)25-20-15-17(8-11-19(20)24)21-5-4-14-31-21/h4-11,14-15,27H,12-13,24H2,1-3H3,(H,25,26)
InChIKeyVKAMGGFAWCJDNS-UHFFFAOYSA-N
XLogP5.70
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.70
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'}

Analyze N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide
CID 69039696
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913825
(2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid
CID 25012986
3-amino-N-(2-amino-5-thiophen-2-ylphenyl)-4-hydrazinylbenzamide
CID 143026776
CID 88928326
CID 88928326
N-(2-amino-5-thiophen-2-ylphenyl)-3,4-dimethoxybenzamide
CID 59736817
[1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid
CID 67316902
CID 88928300
CID 88928300
N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-[ethoxy(methyl)phosphanyl]oxyethyl]benzamide
CID 143614034
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(ethylamino)-2-oxoethyl]carbamic acid
CID 89437890
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide (CID 90864626) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide is CC(C)(O)CCP(C)(=O)Oc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide?
The InChIKey is VKAMGGFAWCJDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2O4PS/c1-23(2,27)12-13-30(3,28)29-18-9-6-16(7-10-18)22(26)25-20-15-17(8-11-19(20)24)21-5-4-14-31-21/h4-11,14-15,27H,12-13,24H2,1-3H3,(H,25,26).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide has a molecular weight of 458.52 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 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-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide is sourced from PubChem (CID 90864626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).