[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate

C23H23FN2O4S — CID 46695061

IUPAC[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)c1cc(C)n(-c2cccc(F)c2)c1C)c1cccs1
InChIInChI=1S/C23H23FN2O4S/c1-14-10-19(15(2)26(14)18-7-4-6-17(24)11-18)21(28)13-30-23(29)12-20(25-16(3)27)22-8-5-9-31-22/h4-11,20H,12-13H2,1-3H3,(H,25,27)
InChIKeyFAVJPRKIEQZVIF-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.29
Rot. Bonds8

About [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate (PubChem CID 46695061) has the molecular formula C23H23FN2O4S and a molecular weight of 442.51 g/mol. Its IUPAC name is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
PubChem CID46695061
Molecular FormulaC23H23FN2O4S
Molecular Weight442.51 g/mol
Exact Mass442.14
IUPAC Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
SMILESCC(=O)NC(CC(=O)OCC(=O)c1cc(C)n(-c2cccc(F)c2)c1C)c1cccs1
InChIInChI=1S/C23H23FN2O4S/c1-14-10-19(15(2)26(14)18-7-4-6-17(24)11-18)21(28)13-30-23(29)12-20(25-16(3)27)22-8-5-9-31-22/h4-11,20H,12-13H2,1-3H3,(H,25,27)
InChIKeyFAVJPRKIEQZVIF-UHFFFAOYSA-N
XLogP4.29
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
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 [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate (CID 46695061) is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate.
What is the SMILES notation for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The canonical SMILES for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate is CC(=O)NC(CC(=O)OCC(=O)c1cc(C)n(-c2cccc(F)c2)c1C)c1cccs1.
What is the InChIKey of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
The InChIKey is FAVJPRKIEQZVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4S/c1-14-10-19(15(2)26(14)18-7-4-6-17(24)11-18)21(28)13-30-23(29)12-20(25-16(3)27)22-8-5-9-31-22/h4-11,20H,12-13H2,1-3H3,(H,25,27).
What are the key properties of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate?
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate has a molecular weight of 442.51 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46695061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).