[1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid

C23H21N2O7PS2 — CID 91196162

IUPAC[1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid
SMILESO=[N+]([O-])c1ccc(OP(=O)(O)CN(CCc2ccccc2)S(=O)(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C23H21N2O7PS2/c26-25(27)20-10-12-21(13-11-20)32-33(28,29)17-24(15-14-18-6-2-1-3-7-18)35(30,31)23-16-19-8-4-5-9-22(19)34-23/h1-13,16H,14-15,17H2,(H,28,29)
InChIKeySICGGDVEXWDXEZ-UHFFFAOYSA-N
MW532.54 g/mol
LogP5.26
Rot. Bonds10

About [1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid

[1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid (PubChem CID 91196162) has the molecular formula C23H21N2O7PS2 and a molecular weight of 532.54 g/mol. Its IUPAC name is [1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid.

Molecular Properties

Compound Name[1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid
PubChem CID91196162
Molecular FormulaC23H21N2O7PS2
Molecular Weight532.54 g/mol
Exact Mass532.05
IUPAC Name[1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid
SMILESO=[N+]([O-])c1ccc(OP(=O)(O)CN(CCc2ccccc2)S(=O)(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C23H21N2O7PS2/c26-25(27)20-10-12-21(13-11-20)32-33(28,29)17-24(15-14-18-6-2-1-3-7-18)35(30,31)23-16-19-8-4-5-9-22(19)34-23/h1-13,16H,14-15,17H2,(H,28,29)
InChIKeySICGGDVEXWDXEZ-UHFFFAOYSA-N
XLogP5.26
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid?
The IUPAC name of [1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid (CID 91196162) is [1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid.
What is the SMILES notation for [1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid?
The canonical SMILES for [1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid is O=[N+]([O-])c1ccc(OP(=O)(O)CN(CCc2ccccc2)S(=O)(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of [1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid?
The InChIKey is SICGGDVEXWDXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2O7PS2/c26-25(27)20-10-12-21(13-11-20)32-33(28,29)17-24(15-14-18-6-2-1-3-7-18)35(30,31)23-16-19-8-4-5-9-22(19)34-23/h1-13,16H,14-15,17H2,(H,28,29).
What are the key properties of [1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid?
[1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid has a molecular weight of 532.54 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzothiophen-2-ylsulfonyl(2-phenylethyl)amino]methyl-(4-nitrophenoxy)phosphinic acid is sourced from PubChem (CID 91196162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).