2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid

C23H20N4O6S — CID 78320917

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(-c2nnc(-c3cccc(C(=O)NS(C)(=O)=O)c3)o2)ccc1C(=O)O
InChIInChI=1S/C23H20N4O6S/c1-13-7-8-14(2)27(13)19-12-17(9-10-18(19)23(29)30)22-25-24-21(33-22)16-6-4-5-15(11-16)20(28)26-34(3,31)32/h4-12H,1-3H3,(H,26,28)(H,29,30)
InChIKeyOMKRZSJWOQZJIK-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.20
Rot. Bonds6

About 2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 78320917) has the molecular formula C23H20N4O6S and a molecular weight of 480.50 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID78320917
Molecular FormulaC23H20N4O6S
Molecular Weight480.50 g/mol
Exact Mass480.11
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1ccc(C)n1-c1cc(-c2nnc(-c3cccc(C(=O)NS(C)(=O)=O)c3)o2)ccc1C(=O)O
InChIInChI=1S/C23H20N4O6S/c1-13-7-8-14(2)27(13)19-12-17(9-10-18(19)23(29)30)22-25-24-21(33-22)16-6-4-5-15(11-16)20(28)26-34(3,31)32/h4-12H,1-3H3,(H,26,28)(H,29,30)
InChIKeyOMKRZSJWOQZJIK-UHFFFAOYSA-N
XLogP3.20
TPSA144.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid (CID 78320917) is 2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid is Cc1ccc(C)n1-c1cc(-c2nnc(-c3cccc(C(=O)NS(C)(=O)=O)c3)o2)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is OMKRZSJWOQZJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6S/c1-13-7-8-14(2)27(13)19-12-17(9-10-18(19)23(29)30)22-25-24-21(33-22)16-6-4-5-15(11-16)20(28)26-34(3,31)32/h4-12H,1-3H3,(H,26,28)(H,29,30).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 480.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-[5-[3-(methylsulfonylcarbamoyl)phenyl]-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 78320917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).