2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine

C27H17F3N2S2 — CID 159012712

IUPAC2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.c1ccc(-c2cc3ccccc3s2)nc1
InChIInChI=1S/C14H8F3NS.C13H9NS/c15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11/h1-8H;1-9H
InChIKeyJSRSCXYSMPOZPL-UHFFFAOYSA-N
MW490.58 g/mol
LogP8.95
Rot. Bonds2

About 2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine

2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine (PubChem CID 159012712) has the molecular formula C27H17F3N2S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine
PubChem CID159012712
Molecular FormulaC27H17F3N2S2
Molecular Weight490.58 g/mol
Exact Mass490.08
IUPAC Name2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.c1ccc(-c2cc3ccccc3s2)nc1
InChIInChI=1S/C14H8F3NS.C13H9NS/c15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11/h1-8H;1-9H
InChIKeyJSRSCXYSMPOZPL-UHFFFAOYSA-N
XLogP8.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine (CID 159012712) is 2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(-c2cc3ccccc3s2)nc1.c1ccc(-c2cc3ccccc3s2)nc1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine?
The InChIKey is JSRSCXYSMPOZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NS.C13H9NS/c15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11/h1-8H;1-9H.
What are the key properties of 2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine?
2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine has a molecular weight of 490.58 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)pyridine;2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 159012712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).