5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde

C17H8F5NO2S — CID 58795710

IUPAC5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(Cc2ccc(C(=O)c3c(F)c(F)c(F)c(F)c3F)s2)[nH]1
InChIInChI=1S/C17H8F5NO2S/c18-12-11(13(19)15(21)16(22)14(12)20)17(25)10-4-3-9(26-10)5-7-1-2-8(6-24)23-7/h1-4,6,23H,5H2
InChIKeyJMKUHRXYRBBQJP-UHFFFAOYSA-N
MW385.31 g/mol
LogP4.41
Rot. Bonds5

About 5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde

5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 58795710) has the molecular formula C17H8F5NO2S and a molecular weight of 385.31 g/mol. Its IUPAC name is 5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde
PubChem CID58795710
Molecular FormulaC17H8F5NO2S
Molecular Weight385.31 g/mol
Exact Mass385.02
IUPAC Name5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(Cc2ccc(C(=O)c3c(F)c(F)c(F)c(F)c3F)s2)[nH]1
InChIInChI=1S/C17H8F5NO2S/c18-12-11(13(19)15(21)16(22)14(12)20)17(25)10-4-3-9(26-10)5-7-1-2-8(6-24)23-7/h1-4,6,23H,5H2
InChIKeyJMKUHRXYRBBQJP-UHFFFAOYSA-N
XLogP4.41
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde (CID 58795710) is 5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde is O=Cc1ccc(Cc2ccc(C(=O)c3c(F)c(F)c(F)c(F)c3F)s2)[nH]1.
What is the InChIKey of 5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is JMKUHRXYRBBQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F5NO2S/c18-12-11(13(19)15(21)16(22)14(12)20)17(25)10-4-3-9(26-10)5-7-1-2-8(6-24)23-7/h1-4,6,23H,5H2.
What are the key properties of 5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde?
5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 385.31 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,3,4,5,6-pentafluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 58795710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).