3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine

C17H13FN2S2 — CID 88588738

IUPAC3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cccc(-c2ccnc3[nH]cc(SC4CC=CS4)c23)c1
InChIInChI=1S/C17H13FN2S2/c18-12-4-1-3-11(9-12)13-6-7-19-17-16(13)14(10-20-17)22-15-5-2-8-21-15/h1-4,6-10,15H,5H2,(H,19,20)
InChIKeyUXHQXIGARWNYRQ-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.44
Rot. Bonds3

About 3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine

3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 88588738) has the molecular formula C17H13FN2S2 and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID88588738
Molecular FormulaC17H13FN2S2
Molecular Weight328.44 g/mol
Exact Mass328.05
IUPAC Name3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
SMILESFc1cccc(-c2ccnc3[nH]cc(SC4CC=CS4)c23)c1
InChIInChI=1S/C17H13FN2S2/c18-12-4-1-3-11(9-12)13-6-7-19-17-16(13)14(10-20-17)22-15-5-2-8-21-15/h1-4,6-10,15H,5H2,(H,19,20)
InChIKeyUXHQXIGARWNYRQ-UHFFFAOYSA-N
XLogP5.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanamine
CID 170449805
4-[3-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]morpholine
CID 118190035
3-thiophen-2-ylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 58087474
[4-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-fluorophenyl)methanone
CID 11348729
(5-fluoro-2-methylphenyl)-[4-(3-methylsulfinylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 143384660
4-(3-fluorophenyl)quinoline
CID 141309372
3,5-dimethylpiperidin-4-ol;3-fluoro-4-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 170614405
3,4-bis(3-fluorophenyl)pyridine
CID 46313677
N-ethyl-N-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]sulfanylethanamine
CID 144646806
4-(3-fluorophenyl)-3-propan-2-ylpyridine
CID 135209944
3-(3-fluorophenyl)-2-propan-2-ylpyridine
CID 90162322
2-cyclopentyl-4-(3-fluorophenyl)pyridin-3-amine
CID 132590584

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine (CID 88588738) is 3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine is Fc1cccc(-c2ccnc3[nH]cc(SC4CC=CS4)c23)c1.
What is the InChIKey of 3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is UXHQXIGARWNYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2S2/c18-12-4-1-3-11(9-12)13-6-7-19-17-16(13)14(10-20-17)22-15-5-2-8-21-15/h1-4,6-10,15H,5H2,(H,19,20).
What are the key properties of 3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine?
3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 328.44 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydrothiophen-2-ylsulfanyl)-4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 88588738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).