N-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine

C13H17F2NO2S — CID 83049637

IUPACN-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCCC1C(NCC)c2cc(F)c(F)cc2S1(=O)=O
InChIInChI=1S/C13H17F2NO2S/c1-3-5-11-13(16-4-2)8-6-9(14)10(15)7-12(8)19(11,17)18/h6-7,11,13,16H,3-5H2,1-2H3
InChIKeyGXVMGHVPZHKJHO-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.57
Rot. Bonds4

About N-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine

N-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 83049637) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is N-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID83049637
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC NameN-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCCC1C(NCC)c2cc(F)c(F)cc2S1(=O)=O
InChIInChI=1S/C13H17F2NO2S/c1-3-5-11-13(16-4-2)8-6-9(14)10(15)7-12(8)19(11,17)18/h6-7,11,13,16H,3-5H2,1-2H3
InChIKeyGXVMGHVPZHKJHO-UHFFFAOYSA-N
XLogP2.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine (CID 83049637) is N-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine is CCCC1C(NCC)c2cc(F)c(F)cc2S1(=O)=O.
What is the InChIKey of N-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is GXVMGHVPZHKJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-3-5-11-13(16-4-2)8-6-9(14)10(15)7-12(8)19(11,17)18/h6-7,11,13,16H,3-5H2,1-2H3.
What are the key properties of N-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
N-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 289.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 83049637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).