1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine

C14H6F5NO2S — CID 134143009

IUPAC1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine
SMILESO=S1(=O)C=Cc2cccc(Nc3c(F)c(F)c(F)c(F)c3F)c21
InChIInChI=1S/C14H6F5NO2S/c15-8-9(16)11(18)13(12(19)10(8)17)20-7-3-1-2-6-4-5-23(21,22)14(6)7/h1-5,20H
InChIKeyBKPMMZUMUHHUFD-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.88
Rot. Bonds2

About 1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine

1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine (PubChem CID 134143009) has the molecular formula C14H6F5NO2S and a molecular weight of 347.26 g/mol. Its IUPAC name is 1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine
PubChem CID134143009
Molecular FormulaC14H6F5NO2S
Molecular Weight347.26 g/mol
Exact Mass347.00
IUPAC Name1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine
SMILESO=S1(=O)C=Cc2cccc(Nc3c(F)c(F)c(F)c(F)c3F)c21
InChIInChI=1S/C14H6F5NO2S/c15-8-9(16)11(18)13(12(19)10(8)17)20-7-3-1-2-6-4-5-23(21,22)14(6)7/h1-5,20H
InChIKeyBKPMMZUMUHHUFD-UHFFFAOYSA-N
XLogP3.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine?
The IUPAC name of 1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine (CID 134143009) is 1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine.
What is the SMILES notation for 1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine?
The canonical SMILES for 1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine is O=S1(=O)C=Cc2cccc(Nc3c(F)c(F)c(F)c(F)c3F)c21.
What is the InChIKey of 1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine?
The InChIKey is BKPMMZUMUHHUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F5NO2S/c15-8-9(16)11(18)13(12(19)10(8)17)20-7-3-1-2-6-4-5-23(21,22)14(6)7/h1-5,20H.
What are the key properties of 1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine?
1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine has a molecular weight of 347.26 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(2,3,4,5,6-pentafluorophenyl)-1-benzothiophen-7-amine is sourced from PubChem (CID 134143009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).