methyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

C24H20FN3O4S — CID 16507982

IUPACmethyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccc(F)cc4)o3)c2C)cc1
InChIInChI=1S/C24H20FN3O4S/c1-14-12-20(15(2)28(14)19-10-6-17(7-11-19)23(30)31-3)21(29)13-33-24-27-26-22(32-24)16-4-8-18(25)9-5-16/h4-12H,13H2,1-3H3
InChIKeyRSGNMEAXZONWGG-UHFFFAOYSA-N
MW465.51 g/mol
LogP5.04
Rot. Bonds7

About methyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 16507982) has the molecular formula C24H20FN3O4S and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID16507982
Molecular FormulaC24H20FN3O4S
Molecular Weight465.51 g/mol
Exact Mass465.12
IUPAC Namemethyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccc(F)cc4)o3)c2C)cc1
InChIInChI=1S/C24H20FN3O4S/c1-14-12-20(15(2)28(14)19-10-6-17(7-11-19)23(30)31-3)21(29)13-33-24-27-26-22(32-24)16-4-8-18(25)9-5-16/h4-12H,13H2,1-3H3
InChIKeyRSGNMEAXZONWGG-UHFFFAOYSA-N
XLogP5.04
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
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 methyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 16507982) is methyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccc(F)cc4)o3)c2C)cc1.
What is the InChIKey of methyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is RSGNMEAXZONWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4S/c1-14-12-20(15(2)28(14)19-10-6-17(7-11-19)23(30)31-3)21(29)13-33-24-27-26-22(32-24)16-4-8-18(25)9-5-16/h4-12H,13H2,1-3H3.
What are the key properties of methyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 465.51 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 16507982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).