3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one

C17H10FNOS — CID 134849442

IUPAC3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one
SMILESO=C(C#Cc1ccc(-c2ccc(F)cc2)[nH]1)c1cccs1
InChIInChI=1S/C17H10FNOS/c18-13-5-3-12(4-6-13)15-9-7-14(19-15)8-10-16(20)17-2-1-11-21-17/h1-7,9,11,19H
InChIKeyDMFDLIMPDFBSLU-UHFFFAOYSA-N
MW295.34 g/mol
LogP4.12
Rot. Bonds2

About 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one

3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one (PubChem CID 134849442) has the molecular formula C17H10FNOS and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one
PubChem CID134849442
Molecular FormulaC17H10FNOS
Molecular Weight295.34 g/mol
Exact Mass295.05
IUPAC Name3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one
SMILESO=C(C#Cc1ccc(-c2ccc(F)cc2)[nH]1)c1cccs1
InChIInChI=1S/C17H10FNOS/c18-13-5-3-12(4-6-13)15-9-7-14(19-15)8-10-16(20)17-2-1-11-21-17/h1-7,9,11,19H
InChIKeyDMFDLIMPDFBSLU-UHFFFAOYSA-N
XLogP4.12
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one?
The IUPAC name of 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one (CID 134849442) is 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one is O=C(C#Cc1ccc(-c2ccc(F)cc2)[nH]1)c1cccs1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one?
The InChIKey is DMFDLIMPDFBSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FNOS/c18-13-5-3-12(4-6-13)15-9-7-14(19-15)8-10-16(20)17-2-1-11-21-17/h1-7,9,11,19H.
What are the key properties of 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one?
3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one has a molecular weight of 295.34 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one is sourced from PubChem (CID 134849442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).