5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

C15H11F3N2S — CID 138681664

IUPAC5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESFC(F)(F)c1c[nH]c2ncc(SCc3ccccc3)cc12
InChIInChI=1S/C15H11F3N2S/c16-15(17,18)13-8-20-14-12(13)6-11(7-19-14)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)
InChIKeyUYCZHYMQNDFOQG-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.87
Rot. Bonds3

About 5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine

5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 138681664) has the molecular formula C15H11F3N2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID138681664
Molecular FormulaC15H11F3N2S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
SMILESFC(F)(F)c1c[nH]c2ncc(SCc3ccccc3)cc12
InChIInChI=1S/C15H11F3N2S/c16-15(17,18)13-8-20-14-12(13)6-11(7-19-14)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)
InChIKeyUYCZHYMQNDFOQG-UHFFFAOYSA-N
XLogP4.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine (CID 138681664) is 5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is FC(F)(F)c1c[nH]c2ncc(SCc3ccccc3)cc12.
What is the InChIKey of 5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is UYCZHYMQNDFOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2S/c16-15(17,18)13-8-20-14-12(13)6-11(7-19-14)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20).
What are the key properties of 5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine?
5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 308.33 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 138681664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).