[3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium

C26H23N3O4PS+ — CID 69041792

IUPAC[3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium
SMILESNC(=O)CC(O[P+](=O)c1ccccc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C26H22N3O4PS/c27-21-13-12-19(24-7-4-14-35-24)15-22(21)29-26(31)18-10-8-17(9-11-18)23(16-25(28)30)33-34(32)20-5-2-1-3-6-20/h1-15,23H,16,27H2,(H2-,28,29,30,31)/p+1
InChIKeyUMYUCFHVEBKHIV-UHFFFAOYSA-O
MW504.53 g/mol
LogP5.25
Rot. Bonds9

About [3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium

[3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium (PubChem CID 69041792) has the molecular formula C26H23N3O4PS+ and a molecular weight of 504.53 g/mol. Its IUPAC name is [3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium.

Molecular Properties

Compound Name[3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium
PubChem CID69041792
Molecular FormulaC26H23N3O4PS+
Molecular Weight504.53 g/mol
Exact Mass504.11
IUPAC Name[3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium
SMILESNC(=O)CC(O[P+](=O)c1ccccc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C26H22N3O4PS/c27-21-13-12-19(24-7-4-14-35-24)15-22(21)29-26(31)18-10-8-17(9-11-18)23(16-25(28)30)33-34(32)20-5-2-1-3-6-20/h1-15,23H,16,27H2,(H2-,28,29,30,31)/p+1
InChIKeyUMYUCFHVEBKHIV-UHFFFAOYSA-O
XLogP5.25
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 55.25
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

(2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium
CID 67317267
[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy-oxo-phenylphosphanium
CID 69000270
[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy-(4-fluorophenyl)-oxophosphanium
CID 69091409
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
CID 88928326
CID 88928326
[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-phenylcarbamate
CID 90890789
(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-(phenylsulfonimidoyl)benzamide
CID 168792402
[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-(3-trimethylsilylpropyl)benzamide
CID 58283961
N-(2-amino-5-thiophen-2-ylphenyl)-3,4-dimethoxybenzamide
CID 59736817
[2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]phenyl]-hydroxy-oxophosphanium
CID 68999115

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium?
The IUPAC name of [3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium (CID 69041792) is [3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium.
What is the SMILES notation for [3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium?
The canonical SMILES for [3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium is NC(=O)CC(O[P+](=O)c1ccccc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of [3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium?
The InChIKey is UMYUCFHVEBKHIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22N3O4PS/c27-21-13-12-19(24-7-4-14-35-24)15-22(21)29-26(31)18-10-8-17(9-11-18)23(16-25(28)30)33-34(32)20-5-2-1-3-6-20/h1-15,23H,16,27H2,(H2-,28,29,30,31)/p+1.
What are the key properties of [3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium?
[3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium has a molecular weight of 504.53 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-3-oxopropoxy]-oxo-phenylphosphanium is sourced from PubChem (CID 69041792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).