1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C23H20FN3O2S — CID 4857512

IUPAC1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)o1
InChIInChI=1S/C23H20FN3O2S/c1-14-8-4-5-9-17(14)22-25-26-23(29-22)30-13-21(28)18-12-15(2)27(16(18)3)20-11-7-6-10-19(20)24/h4-12H,13H2,1-3H3
InChIKeyJQQMZNBMEUKAJE-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.57
Rot. Bonds6

About 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4857512) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID4857512
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)o1
InChIInChI=1S/C23H20FN3O2S/c1-14-8-4-5-9-17(14)22-25-26-23(29-22)30-13-21(28)18-12-15(2)27(16(18)3)20-11-7-6-10-19(20)24/h4-12H,13H2,1-3H3
InChIKeyJQQMZNBMEUKAJE-UHFFFAOYSA-N
XLogP5.57
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 4857512) is 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)o1.
What is the InChIKey of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is JQQMZNBMEUKAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-14-8-4-5-9-17(14)22-25-26-23(29-22)30-13-21(28)18-12-15(2)27(16(18)3)20-11-7-6-10-19(20)24/h4-12H,13H2,1-3H3.
What are the key properties of 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 421.50 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4857512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).