N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

C14H11BrFNO2S — CID 65435149

IUPACN-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESO=S1(=O)CC(Nc2ccc(Br)c(F)c2)c2ccccc21
InChIInChI=1S/C14H11BrFNO2S/c15-11-6-5-9(7-12(11)16)17-13-8-20(18,19)14-4-2-1-3-10(13)14/h1-7,13,17H,8H2
InChIKeyVDBGXWNGEKNYMH-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.53
Rot. Bonds2

About N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 65435149) has the molecular formula C14H11BrFNO2S and a molecular weight of 356.22 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID65435149
Molecular FormulaC14H11BrFNO2S
Molecular Weight356.22 g/mol
Exact Mass354.97
IUPAC NameN-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESO=S1(=O)CC(Nc2ccc(Br)c(F)c2)c2ccccc21
InChIInChI=1S/C14H11BrFNO2S/c15-11-6-5-9(7-12(11)16)17-13-8-20(18,19)14-4-2-1-3-10(13)14/h1-7,13,17H,8H2
InChIKeyVDBGXWNGEKNYMH-UHFFFAOYSA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 65435149) is N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is O=S1(=O)CC(Nc2ccc(Br)c(F)c2)c2ccccc21.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is VDBGXWNGEKNYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO2S/c15-11-6-5-9(7-12(11)16)17-13-8-20(18,19)14-4-2-1-3-10(13)14/h1-7,13,17H,8H2.
What are the key properties of N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 356.22 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 65435149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).