2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid

C20H17NO6S2 — CID 90809051

IUPAC2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid
SMILESO=C(O)COC(=O)c1ccc(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)s1
InChIInChI=1S/C20H17NO6S2/c22-19(23)12-27-20(24)18-10-9-17(28-18)15-7-4-8-16(11-15)21-29(25,26)13-14-5-2-1-3-6-14/h1-11,21H,12-13H2,(H,22,23)
InChIKeyGLKIVAJSRYQTBE-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.60
Rot. Bonds8

About 2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid

2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid (PubChem CID 90809051) has the molecular formula C20H17NO6S2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid
PubChem CID90809051
Molecular FormulaC20H17NO6S2
Molecular Weight431.49 g/mol
Exact Mass431.05
IUPAC Name2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid
SMILESO=C(O)COC(=O)c1ccc(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)s1
InChIInChI=1S/C20H17NO6S2/c22-19(23)12-27-20(24)18-10-9-17(28-18)15-7-4-8-16(11-15)21-29(25,26)13-14-5-2-1-3-6-14/h1-11,21H,12-13H2,(H,22,23)
InChIKeyGLKIVAJSRYQTBE-UHFFFAOYSA-N
XLogP3.60
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid?
The IUPAC name of 2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid (CID 90809051) is 2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid.
What is the SMILES notation for 2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid?
The canonical SMILES for 2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid is O=C(O)COC(=O)c1ccc(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)s1.
What is the InChIKey of 2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid?
The InChIKey is GLKIVAJSRYQTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S2/c22-19(23)12-27-20(24)18-10-9-17(28-18)15-7-4-8-16(11-15)21-29(25,26)13-14-5-2-1-3-6-14/h1-11,21H,12-13H2,(H,22,23).
What are the key properties of 2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid?
2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid has a molecular weight of 431.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(benzylsulfonylamino)phenyl]thiophene-2-carbonyl]oxyacetic acid is sourced from PubChem (CID 90809051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).