(2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium

C21H21N3O5PS+ — CID 67317267

IUPAC(2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium
SMILESCC(O[P+](=O)OCC(N)=O)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C21H20N3O5PS/c1-13(29-30(27)28-12-20(23)25)14-4-6-15(7-5-14)21(26)24-18-11-16(8-9-17(18)22)19-3-2-10-31-19/h2-11,13H,12,22H2,1H3,(H2-,23,24,25,26)/p+1
InChIKeyUIBILQOXGUFZQP-UHFFFAOYSA-O
MW458.46 g/mol
LogP4.49
Rot. Bonds9

About (2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium

(2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium (PubChem CID 67317267) has the molecular formula C21H21N3O5PS+ and a molecular weight of 458.46 g/mol. Its IUPAC name is (2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium.

Molecular Properties

Compound Name(2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium
PubChem CID67317267
Molecular FormulaC21H21N3O5PS+
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC Name(2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium
SMILESCC(O[P+](=O)OCC(N)=O)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C21H20N3O5PS/c1-13(29-30(27)28-12-20(23)25)14-4-6-15(7-5-14)21(26)24-18-11-16(8-9-17(18)22)19-3-2-10-31-19/h2-11,13H,12,22H2,1H3,(H2-,23,24,25,26)/p+1
InChIKeyUIBILQOXGUFZQP-UHFFFAOYSA-O
XLogP4.49
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium?
The IUPAC name of (2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium (CID 67317267) is (2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium.
What is the SMILES notation for (2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium?
The canonical SMILES for (2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium is CC(O[P+](=O)OCC(N)=O)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of (2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium?
The InChIKey is UIBILQOXGUFZQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N3O5PS/c1-13(29-30(27)28-12-20(23)25)14-4-6-15(7-5-14)21(26)24-18-11-16(8-9-17(18)22)19-3-2-10-31-19/h2-11,13H,12,22H2,1H3,(H2-,23,24,25,26)/p+1.
What are the key properties of (2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium?
(2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium has a molecular weight of 458.46 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethoxy)-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]ethoxy]-oxophosphanium is sourced from PubChem (CID 67317267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).