5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde

C17H10F3NO2S — CID 169333827

IUPAC5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(Sc3ccc(C(F)(F)F)cn3)cc2)o1
InChIInChI=1S/C17H10F3NO2S/c18-17(19,20)12-3-8-16(21-9-12)24-14-5-1-11(2-6-14)15-7-4-13(10-22)23-15/h1-10H
InChIKeyMRRLDXAAMQBWIM-UHFFFAOYSA-N
MW349.33 g/mol
LogP5.32
Rot. Bonds4

About 5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde

5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde (PubChem CID 169333827) has the molecular formula C17H10F3NO2S and a molecular weight of 349.33 g/mol. Its IUPAC name is 5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde
PubChem CID169333827
Molecular FormulaC17H10F3NO2S
Molecular Weight349.33 g/mol
Exact Mass349.04
IUPAC Name5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc(Sc3ccc(C(F)(F)F)cn3)cc2)o1
InChIInChI=1S/C17H10F3NO2S/c18-17(19,20)12-3-8-16(21-9-12)24-14-5-1-11(2-6-14)15-7-4-13(10-22)23-15/h1-10H
InChIKeyMRRLDXAAMQBWIM-UHFFFAOYSA-N
XLogP5.32
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.33
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Benzofuran-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2383047
3-(4-(Difluoromethoxy)phenyl)-1-(furan-2-yl)-3-(quinolin-8-ylthio)propan-1-one
CID 3426644
1-(4-((4-Fluorobenzyl)oxy)phenyl)-2-(2-pyridinylsulfanyl)ethanone
CID 573314
4-[2-(4-Fluorophenyl)-5-(furan-2-yl)thiophen-3-yl]pyridine
CID 118903766
[5-(4-Fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]-(furan-2-yl)methanone
CID 118911854
5-(2-Pyridinylsulfanyl)-2-furaldehyde
CID 2794784
2-(5-Carboxyfurfurylthio)-5-(trifluoromethyl)pyridine
CID 2736458
(S)-3-(p-difluoromethoxyphenyl)-1-(2-furyl)-3-(8-quinolylthio)-1-propanone
CID 1279822
3-[(2-Furylmethyl)sulfanyl]-3-(4-methoxyphenyl)-1-(4-pyridinyl)-1-propanone
CID 4243995
Furane-2-carboxylic acid, 5-(5-trifluoromethyl-2-pyridylthio)methyl-, phenyl ester
CID 542900
N-(4-fluorophenyl)-6-[2-(furan-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 91937292
5-[Fluoro(pyridin-2-ylsulfonyl)methyl]furan-2-carbaldehyde
CID 135061276

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde (CID 169333827) is 5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde is O=Cc1ccc(-c2ccc(Sc3ccc(C(F)(F)F)cn3)cc2)o1.
What is the InChIKey of 5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde?
The InChIKey is MRRLDXAAMQBWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO2S/c18-17(19,20)12-3-8-16(21-9-12)24-14-5-1-11(2-6-14)15-7-4-13(10-22)23-15/h1-10H.
What are the key properties of 5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde?
5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde has a molecular weight of 349.33 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169333827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).