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

C18H14F5NOS2 — CID 134365161

IUPAC2-(3-ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine
SMILESCCSc1c(-c2ccc(OCC(F)(F)C(F)(F)F)cn2)sc2ccccc12
InChIInChI=1S/C18H14F5NOS2/c1-2-26-15-12-5-3-4-6-14(12)27-16(15)13-8-7-11(9-24-13)25-10-17(19,20)18(21,22)23/h3-9H,2,10H2,1H3
InChIKeyDAWDHNVQCWNNTB-UHFFFAOYSA-N
MW419.44 g/mol
LogP6.65
Rot. Bonds6

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

2-(3-ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine (PubChem CID 134365161) has the molecular formula C18H14F5NOS2 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine
PubChem CID134365161
Molecular FormulaC18H14F5NOS2
Molecular Weight419.44 g/mol
Exact Mass419.04
IUPAC Name2-(3-ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine
SMILESCCSc1c(-c2ccc(OCC(F)(F)C(F)(F)F)cn2)sc2ccccc12
InChIInChI=1S/C18H14F5NOS2/c1-2-26-15-12-5-3-4-6-14(12)27-16(15)13-8-7-11(9-24-13)25-10-17(19,20)18(21,22)23/h3-9H,2,10H2,1H3
InChIKeyDAWDHNVQCWNNTB-UHFFFAOYSA-N
XLogP6.65
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine?
The IUPAC name of 2-(3-ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine (CID 134365161) is 2-(3-ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine.
What is the SMILES notation for 2-(3-ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine?
The canonical SMILES for 2-(3-ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine is CCSc1c(-c2ccc(OCC(F)(F)C(F)(F)F)cn2)sc2ccccc12.
What is the InChIKey of 2-(3-ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine?
The InChIKey is DAWDHNVQCWNNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5NOS2/c1-2-26-15-12-5-3-4-6-14(12)27-16(15)13-8-7-11(9-24-13)25-10-17(19,20)18(21,22)23/h3-9H,2,10H2,1H3.
What are the key properties of 2-(3-ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine?
2-(3-ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine has a molecular weight of 419.44 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-1-benzothiophen-2-yl)-5-(2,2,3,3,3-pentafluoropropoxy)pyridine is sourced from PubChem (CID 134365161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).