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

C13H18FNO2S — CID 83049635

IUPACN-ethyl-5-fluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCCC1C(NCC)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C13H18FNO2S/c1-3-5-12-13(15-4-2)10-8-9(14)6-7-11(10)18(12,16)17/h6-8,12-13,15H,3-5H2,1-2H3
InChIKeyFWYMCHOKLAIVKX-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.43
Rot. Bonds4

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

N-ethyl-5-fluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 83049635) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is N-ethyl-5-fluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-ethyl-5-fluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID83049635
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC NameN-ethyl-5-fluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCCC1C(NCC)c2cc(F)ccc2S1(=O)=O
InChIInChI=1S/C13H18FNO2S/c1-3-5-12-13(15-4-2)10-8-9(14)6-7-11(10)18(12,16)17/h6-8,12-13,15H,3-5H2,1-2H3
InChIKeyFWYMCHOKLAIVKX-UHFFFAOYSA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-5,6-difluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
CID 83049637
6-fluoro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539052
N,7-diethyl-6,6-dioxo-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine
CID 115478576
N-ethyl-5,7-difluoro-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
CID 83049043
5,7-dimethyl-1,1-dioxo-N,2-dipropyl-2,3-dihydro-1-benzothiophen-3-amine
CID 83050321
5-fluoro-N,2-dipropyl-2,3-dihydro-1-benzothiophen-3-amine
CID 83048948
8-fluoro-1,1-dioxo-N-propyl-2,3,4,5-tetrahydro-1λ6-benzothiepin-5-amine
CID 102972259
6-fluoro-1,1-dioxo-N-(3-propoxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 82941544
2-(5-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 117201991
N-ethyl-2-(5-fluoro-2-methoxyphenyl)cycloheptan-1-amine
CID 82783172
2-(2-chloro-5-fluorophenyl)-N-ethylcyclohexan-1-amine
CID 105395830
N-ethyl-8-fluoro-2,3-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 79415084

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-ethyl-5-fluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine (CID 83049635) is N-ethyl-5-fluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-ethyl-5-fluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-ethyl-5-fluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine is CCCC1C(NCC)c2cc(F)ccc2S1(=O)=O.
What is the InChIKey of N-ethyl-5-fluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is FWYMCHOKLAIVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-3-5-12-13(15-4-2)10-8-9(14)6-7-11(10)18(12,16)17/h6-8,12-13,15H,3-5H2,1-2H3.
What are the key properties of N-ethyl-5-fluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
N-ethyl-5-fluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 271.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-1,1-dioxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 83049635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).