N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

C16H16FNO2S — CID 43522927

IUPACN-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESO=S1(=O)CC(NCCc2ccccc2F)c2ccccc21
InChIInChI=1S/C16H16FNO2S/c17-14-7-3-1-5-12(14)9-10-18-15-11-21(19,20)16-8-4-2-6-13(15)16/h1-8,15,18H,9-11H2
InChIKeyNDWLMKCMVZAKKF-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.49
Rot. Bonds4

About N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 43522927) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID43522927
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESO=S1(=O)CC(NCCc2ccccc2F)c2ccccc21
InChIInChI=1S/C16H16FNO2S/c17-14-7-3-1-5-12(14)9-10-18-15-11-21(19,20)16-8-4-2-6-13(15)16/h1-8,15,18H,9-11H2
InChIKeyNDWLMKCMVZAKKF-UHFFFAOYSA-N
XLogP2.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43763671
N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 115567312
N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 80682562
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 43522871
1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine
CID 114160013
1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43761854
N-(cyclohexylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522989
N-(4-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522853
3-(2-bromophenyl)-N-[2-(2-fluorophenyl)ethyl]cyclobutan-1-amine
CID 43633263
N-butan-2-yl-3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanamide
CID 61022571
N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 61401384
N-(4-bromo-3-fluorophenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 65435149

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 43522927) is N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is O=S1(=O)CC(NCCc2ccccc2F)c2ccccc21.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is NDWLMKCMVZAKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c17-14-7-3-1-5-12(14)9-10-18-15-11-21(19,20)16-8-4-2-6-13(15)16/h1-8,15,18H,9-11H2.
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 305.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 43522927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).