methyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate

C17H12F3NO2S2 — CID 2822058

IUPACmethyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate
SMILESCOC(=O)c1scc2c(SCc3ccccc3)cc(C(F)(F)F)nc12
InChIInChI=1S/C17H12F3NO2S2/c1-23-16(22)15-14-11(9-25-15)12(7-13(21-14)17(18,19)20)24-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyLOOIVNJNRGOJRX-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.39
Rot. Bonds4

About methyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate

methyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate (PubChem CID 2822058) has the molecular formula C17H12F3NO2S2 and a molecular weight of 383.42 g/mol. Its IUPAC name is methyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate
PubChem CID2822058
Molecular FormulaC17H12F3NO2S2
Molecular Weight383.42 g/mol
Exact Mass383.03
IUPAC Namemethyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate
SMILESCOC(=O)c1scc2c(SCc3ccccc3)cc(C(F)(F)F)nc12
InChIInChI=1S/C17H12F3NO2S2/c1-23-16(22)15-14-11(9-25-15)12(7-13(21-14)17(18,19)20)24-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyLOOIVNJNRGOJRX-UHFFFAOYSA-N
XLogP5.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate?
The IUPAC name of methyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate (CID 2822058) is methyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate.
What is the SMILES notation for methyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate?
The canonical SMILES for methyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate is COC(=O)c1scc2c(SCc3ccccc3)cc(C(F)(F)F)nc12.
What is the InChIKey of methyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate?
The InChIKey is LOOIVNJNRGOJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2S2/c1-23-16(22)15-14-11(9-25-15)12(7-13(21-14)17(18,19)20)24-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3.
What are the key properties of methyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate?
methyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzylsulfanyl-2-(trifluoromethyl)thieno[3,4-b]pyridine-7-carboxylate is sourced from PubChem (CID 2822058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).