5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde

C17H12FNO2S — CID 58795719

IUPAC5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(Cc2ccc(C(=O)c3ccc(F)cc3)s2)[nH]1
InChIInChI=1S/C17H12FNO2S/c18-12-3-1-11(2-4-12)17(21)16-8-7-15(22-16)9-13-5-6-14(10-20)19-13/h1-8,10,19H,9H2
InChIKeyCWTQWYCBHVZELR-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.85
Rot. Bonds5

About 5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde

5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 58795719) has the molecular formula C17H12FNO2S and a molecular weight of 313.35 g/mol. Its IUPAC name is 5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde
PubChem CID58795719
Molecular FormulaC17H12FNO2S
Molecular Weight313.35 g/mol
Exact Mass313.06
IUPAC Name5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(Cc2ccc(C(=O)c3ccc(F)cc3)s2)[nH]1
InChIInChI=1S/C17H12FNO2S/c18-12-3-1-11(2-4-12)17(21)16-8-7-15(22-16)9-13-5-6-14(10-20)19-13/h1-8,10,19H,9H2
InChIKeyCWTQWYCBHVZELR-UHFFFAOYSA-N
XLogP3.85
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(thiophen-2-yl)-1H-pyrrole-2-carbaldehyde
CID 1201026
Isupsl-wsa-8-59B
CID 44142258
5-[5-(5-formyl-4-propyl-1H-pyrrol-2-yl)-2-thienyl]-3-propyl-1H-pyrrole-2-carbaldehyde
CID 374810
2,2,2-Trifluoro-1-(5-(2-thienyl)pyrrol-2-yl)ethan-1-one
CID 3127251
1-(1H-[1]Benzothieno[3,2-b]pyrrol-2-yl)ethanone
CID 392642
1-(5-(2-fluorobenzoyl)-1-methyl-1H-pyrrol-2-yl)-2-phenylethan-1-one
CID 175680536
4-fluoro-5-phenyl-1H-pyrrole-2-carbaldehyde
CID 25215147
5-(4-Fluorophenyl)-1H-pyrrole-2-carbaldehyde
CID 82404770
3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one
CID 134849442
3-[5-(2-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one
CID 134849858
3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one
CID 134849859
(Z)-3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 134850126

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde (CID 58795719) is 5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde is O=Cc1ccc(Cc2ccc(C(=O)c3ccc(F)cc3)s2)[nH]1.
What is the InChIKey of 5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is CWTQWYCBHVZELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2S/c18-12-3-1-11(2-4-12)17(21)16-8-7-15(22-16)9-13-5-6-14(10-20)19-13/h1-8,10,19H,9H2.
What are the key properties of 5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde?
5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 313.35 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-fluorobenzoyl)thiophen-2-yl]methyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 58795719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).