2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine

C25H24FNS — CID 143653919

IUPAC2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine
SMILESFc1cccc(-c2ccc(/C=C/C3c4cscc4CC4CCCCC43)nc2)c1
InChIInChI=1S/C25H24FNS/c26-21-6-3-5-17(13-21)19-8-9-22(27-14-19)10-11-24-23-7-2-1-4-18(23)12-20-15-28-16-25(20)24/h3,5-6,8-11,13-16,18,23-24H,1-2,4,7,12H2/b11-10+
InChIKeyYAFXOTFIKXATDB-ZHACJKMWSA-N
MW389.54 g/mol
LogP7.11
Rot. Bonds3

About 2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine

2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine (PubChem CID 143653919) has the molecular formula C25H24FNS and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine.

Molecular Properties

Compound Name2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine
PubChem CID143653919
Molecular FormulaC25H24FNS
Molecular Weight389.54 g/mol
Exact Mass389.16
IUPAC Name2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine
SMILESFc1cccc(-c2ccc(/C=C/C3c4cscc4CC4CCCCC43)nc2)c1
InChIInChI=1S/C25H24FNS/c26-21-6-3-5-17(13-21)19-8-9-22(27-14-19)10-11-24-23-7-2-1-4-18(23)12-20-15-28-16-25(20)24/h3,5-6,8-11,13-16,18,23-24H,1-2,4,7,12H2/b11-10+
InChIKeyYAFXOTFIKXATDB-ZHACJKMWSA-N
XLogP7.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine with MolForge

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Launch Full Analysis

Related Compounds

7-Fluoro-3-thiophen-3-yl-quinoline
CID 10398928
5-Fluoro-3-thiophen-3-yl-quinoline
CID 10421346
(-)-(R)-2-(3-(1-(5-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11493620
(-)-(R)-N,N-dimethyl-2-(3-(1-(3-methylpyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11500781
(+)-(S)-N,N-dimethyl-2-(3-(1-(pyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11551351
Benzo[B]thiophene-2-ethanamine, N,N-dimethyl-3-[1-(2-pyridinyl)ethyl]-
CID 11580426
Benzo(b)thiophene-2-ethanamine, N,N-dimethyl-3-((1R)-1-(2-pyridinyl)ethyl)-
CID 11580427
rac-N,N-dimethyl-2-(3-(1-(6-methylpyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 11681378
(-)-(R)-2-(3-(1-(3-fluoropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884152
(-)-(R)-N,N-dimethyl-2-(3-(1-(2-methylpyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)ethanamine
CID 46884155
1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide
CID 46906798
4-[2-(4-Fluorophenyl)thiophen-3-yl]pyridine
CID 21988488

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine?
The IUPAC name of 2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine (CID 143653919) is 2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine.
What is the SMILES notation for 2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine?
The canonical SMILES for 2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine is Fc1cccc(-c2ccc(/C=C/C3c4cscc4CC4CCCCC43)nc2)c1.
What is the InChIKey of 2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine?
The InChIKey is YAFXOTFIKXATDB-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H24FNS/c26-21-6-3-5-17(13-21)19-8-9-22(27-14-19)10-11-24-23-7-2-1-4-18(23)12-20-15-28-16-25(20)24/h3,5-6,8-11,13-16,18,23-24H,1-2,4,7,12H2/b11-10+.
What are the key properties of 2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine?
2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine has a molecular weight of 389.54 g/mol, XLogP of 7.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2]benzothiol-4-yl)ethenyl]-5-(3-fluorophenyl)pyridine is sourced from PubChem (CID 143653919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).