2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine

C18H14F5NO3S2 — CID 163799616

IUPAC2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine
SMILESCCS(=O)(=O)c1c(-c2ccc(OCC(F)(F)C(F)(F)F)cn2)sc2ccccc12
InChIInChI=1S/C18H14F5NO3S2/c1-2-29(25,26)16-12-5-3-4-6-14(12)28-15(16)13-8-7-11(9-24-13)27-10-17(19,20)18(21,22)23/h3-9H,2,10H2,1H3
InChIKeyNDVVTRWAZRZVSY-UHFFFAOYSA-N
MW451.44 g/mol
LogP5.33
Rot. Bonds6

About 2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine

2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine (PubChem CID 163799616) has the molecular formula C18H14F5NO3S2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine
PubChem CID163799616
Molecular FormulaC18H14F5NO3S2
Molecular Weight451.44 g/mol
Exact Mass451.03
IUPAC Name2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine
SMILESCCS(=O)(=O)c1c(-c2ccc(OCC(F)(F)C(F)(F)F)cn2)sc2ccccc12
InChIInChI=1S/C18H14F5NO3S2/c1-2-29(25,26)16-12-5-3-4-6-14(12)28-15(16)13-8-7-11(9-24-13)27-10-17(19,20)18(21,22)23/h3-9H,2,10H2,1H3
InChIKeyNDVVTRWAZRZVSY-UHFFFAOYSA-N
XLogP5.33
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propoxy]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10287346
N-(6-(2-methylpyridin-3-yloxy)pyridin-3-yl)benzo[b]thiophene-3-sulfonamide
CID 44251239
(NE)-N-(2-thieno[3,2-c]pyridin-6-ylchromen-4-ylidene)hydroxylamine
CID 136503356
(NE)-N-(2-thieno[2,3-c]pyridin-5-ylchromen-4-ylidene)hydroxylamine
CID 136503386
(+)-(R)-2-(3-(1-(3-methoxypyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884120
N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-3-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 66906902
N-(3-methyl-1-benzothiophen-2-yl)-4-pyridin-4-yloxy-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 66907067
US9499502, 27bn-a
CID 90137899
2-(3-Methoxy-1-benzothiophen-2-yl)pyridine
CID 44429807
3-[3-(2,2,2-Trifluoroethoxy)-1-benzothiophen-2-yl]pyridine
CID 44429808
3-[2-(2,2,2-Trifluoroethoxy)-1-benzothiophen-3-yl]pyridine
CID 44429811
2-(1-Benzothiophen-2-yl)-3-(thiophen-2-ylmethoxy)pyrazine
CID 172433626

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine?
The IUPAC name of 2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine (CID 163799616) is 2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine.
What is the SMILES notation for 2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine?
The canonical SMILES for 2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine is CCS(=O)(=O)c1c(-c2ccc(OCC(F)(F)C(F)(F)F)cn2)sc2ccccc12.
What is the InChIKey of 2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine?
The InChIKey is NDVVTRWAZRZVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5NO3S2/c1-2-29(25,26)16-12-5-3-4-6-14(12)28-15(16)13-8-7-11(9-24-13)27-10-17(19,20)18(21,22)23/h3-9H,2,10H2,1H3.
What are the key properties of 2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine?
2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine has a molecular weight of 451.44 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine is sourced from PubChem (CID 163799616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).