N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide

C25H31N2O4PS — CID 69039696

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide
SMILESCCP(=O)(CCC(C)(C)O)OCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C25H31N2O4PS/c1-4-32(30,14-13-25(2,3)29)31-17-18-7-9-19(10-8-18)24(28)27-22-16-20(11-12-21(22)26)23-6-5-15-33-23/h5-12,15-16,29H,4,13-14,17,26H2,1-3H3,(H,27,28)
InChIKeyOCNRHAZTYHVQAV-UHFFFAOYSA-N
MW486.57 g/mol
LogP6.23
Rot. Bonds10

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide (PubChem CID 69039696) has the molecular formula C25H31N2O4PS and a molecular weight of 486.57 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide
PubChem CID69039696
Molecular FormulaC25H31N2O4PS
Molecular Weight486.57 g/mol
Exact Mass486.17
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide
SMILESCCP(=O)(CCC(C)(C)O)OCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C25H31N2O4PS/c1-4-32(30,14-13-25(2,3)29)31-17-18-7-9-19(10-8-18)24(28)27-22-16-20(11-12-21(22)26)23-6-5-15-33-23/h5-12,15-16,29H,4,13-14,17,26H2,1-3H3,(H,27,28)
InChIKeyOCNRHAZTYHVQAV-UHFFFAOYSA-N
XLogP6.23
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.23
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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Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(3-hydroxy-3-methylbutyl)-methylphosphoryl]oxybenzamide
CID 90864626
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
N-(2-amino-5-thiophen-2-ylphenyl)-3-[[ethoxy(ethyl)phosphoryl]oxymethyl]benzamide
CID 91550414
[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate
CID 90890789
CID 88928300
CID 88928300
[1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid
CID 67316902
propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25156236
(2-amino-2-methylpropoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethyl]phosphinic acid
CID 25012986
N-(2-amino-5-thiophen-2-ylphenyl)-4-[2-[ethoxy(methyl)phosphanyl]oxyethyl]benzamide
CID 143614034
CID 88928326
CID 88928326
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-trimethylsilylpropyl)benzamide
CID 58283961

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide (CID 69039696) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide is CCP(=O)(CCC(C)(C)O)OCc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide?
The InChIKey is OCNRHAZTYHVQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N2O4PS/c1-4-32(30,14-13-25(2,3)29)31-17-18-7-9-19(10-8-18)24(28)27-22-16-20(11-12-21(22)26)23-6-5-15-33-23/h5-12,15-16,29H,4,13-14,17,26H2,1-3H3,(H,27,28).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide has a molecular weight of 486.57 g/mol, XLogP of 6.23, 10 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-[[ethyl-(3-hydroxy-3-methylbutyl)phosphoryl]oxymethyl]benzamide is sourced from PubChem (CID 69039696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).