methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

C16H10F3NO2S — CID 2323069

IUPACmethyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)nc2s1
InChIInChI=1S/C16H10F3NO2S/c1-22-15(21)13-7-10-11(16(17,18)19)8-12(20-14(10)23-13)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyQPFGRYJLNPPPDG-UHFFFAOYSA-N
MW337.32 g/mol
LogP4.77
Rot. Bonds2

About methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 2323069) has the molecular formula C16H10F3NO2S and a molecular weight of 337.32 g/mol. Its IUPAC name is methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID2323069
Molecular FormulaC16H10F3NO2S
Molecular Weight337.32 g/mol
Exact Mass337.04
IUPAC Namemethyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)nc2s1
InChIInChI=1S/C16H10F3NO2S/c1-22-15(21)13-7-10-11(16(17,18)19)8-12(20-14(10)23-13)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyQPFGRYJLNPPPDG-UHFFFAOYSA-N
XLogP4.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (CID 2323069) is methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)nc2s1.
What is the InChIKey of methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is QPFGRYJLNPPPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2S/c1-22-15(21)13-7-10-11(16(17,18)19)8-12(20-14(10)23-13)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 337.32 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 2323069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).