3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine

C18H11F3N2S2 — CID 58087474

IUPAC3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESFC(F)(F)c1cccc(-c2ccnc3[nH]cc(Sc4cccs4)c23)c1
InChIInChI=1S/C18H11F3N2S2/c19-18(20,21)12-4-1-3-11(9-12)13-6-7-22-17-16(13)14(10-23-17)25-15-5-2-8-24-15/h1-10H,(H,22,23)
InChIKeyAFFSZHNFBFZCKU-UHFFFAOYSA-N
MW376.43 g/mol
LogP6.46
Rot. Bonds3

About 3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine

3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58087474) has the molecular formula C18H11F3N2S2 and a molecular weight of 376.43 g/mol. Its IUPAC name is 3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58087474
Molecular FormulaC18H11F3N2S2
Molecular Weight376.43 g/mol
Exact Mass376.03
IUPAC Name3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESFC(F)(F)c1cccc(-c2ccnc3[nH]cc(Sc4cccs4)c23)c1
InChIInChI=1S/C18H11F3N2S2/c19-18(20,21)12-4-1-3-11(9-12)13-6-7-22-17-16(13)14(10-23-17)25-15-5-2-8-24-15/h1-10H,(H,22,23)
InChIKeyAFFSZHNFBFZCKU-UHFFFAOYSA-N
XLogP6.46
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyridine
CID 133089826
4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[3-(trifluoromethyl)phenyl]-1,8-naphthyridine
CID 56592732
2-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine
CID 133089697
6-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 67173582
2-methoxy-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyridine
CID 134620714
3-[3-fluoro-2-(trifluoromethyl)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 90398781
2-methyl-4-[3-(trifluoromethyl)phenyl]pyridin-3-ol
CID 133091916
[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 50961962
[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 134621668
6-[4-[3-(trifluoromethyl)phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrimidin-2-one
CID 166135780
2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine
CID 145434033
3-(3-formamido-1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide;N-methyl-4-(trifluoromethyl)aniline
CID 153389428

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 58087474) is 3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine is FC(F)(F)c1cccc(-c2ccnc3[nH]cc(Sc4cccs4)c23)c1.
What is the InChIKey of 3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is AFFSZHNFBFZCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2S2/c19-18(20,21)12-4-1-3-11(9-12)13-6-7-22-17-16(13)14(10-23-17)25-15-5-2-8-24-15/h1-10H,(H,22,23).
What are the key properties of 3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?
3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 376.43 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58087474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).