methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate

C15H10F3NO3S — CID 129078913

IUPACmethyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Sc1c(C=O)cccc1C(F)(F)F
InChIInChI=1S/C15H10F3NO3S/c1-22-14(21)10-5-3-7-19-13(10)23-12-9(8-20)4-2-6-11(12)15(16,17)18/h2-8H,1H3
InChIKeyKDRNGCCGTVXZLP-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.85
Rot. Bonds4

About methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate

methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate (PubChem CID 129078913) has the molecular formula C15H10F3NO3S and a molecular weight of 341.31 g/mol. Its IUPAC name is methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate
PubChem CID129078913
Molecular FormulaC15H10F3NO3S
Molecular Weight341.31 g/mol
Exact Mass341.03
IUPAC Namemethyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Sc1c(C=O)cccc1C(F)(F)F
InChIInChI=1S/C15H10F3NO3S/c1-22-14(21)10-5-3-7-19-13(10)23-12-9(8-20)4-2-6-11(12)15(16,17)18/h2-8H,1H3
InChIKeyKDRNGCCGTVXZLP-UHFFFAOYSA-N
XLogP3.85
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylbenzoic acid
CID 129079503
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
2-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
CID 81230057
methyl 2-(2-hydroxyethylsulfanyl)pyridine-3-carboxylate
CID 60722786
methyl 2-[(3-amino-4-pyridinyl)sulfanyl]pyridine-3-carboxylate
CID 62111629
methyl 2-hydrazinyl-3-(trifluoromethyl)benzoate
CID 170909561
methyl 2-(2-formylphenyl)sulfanylbenzoate
CID 139661382
CID 87392386
CID 87392386
methyl 3-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634494
3-(2-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 118562115
(E)-1-(2-methoxy-3-pyridinyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 118567668

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate (CID 129078913) is methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate is COC(=O)c1cccnc1Sc1c(C=O)cccc1C(F)(F)F.
What is the InChIKey of methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate?
The InChIKey is KDRNGCCGTVXZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3S/c1-22-14(21)10-5-3-7-19-13(10)23-12-9(8-20)4-2-6-11(12)15(16,17)18/h2-8H,1H3.
What are the key properties of methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate?
methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate has a molecular weight of 341.31 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-formyl-6-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 129078913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).