2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine

C16H25NO2S — CID 62528507

IUPAC2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine
SMILESCCNCC(CC(C)C)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H25NO2S/c1-4-17-10-13(9-12(2)3)15-11-20(18,19)16-8-6-5-7-14(15)16/h5-8,12-13,15,17H,4,9-11H2,1-3H3
InChIKeyAPTFGYBAEALTHZ-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.83
Rot. Bonds6

About 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine (PubChem CID 62528507) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine
PubChem CID62528507
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine
SMILESCCNCC(CC(C)C)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H25NO2S/c1-4-17-10-13(9-12(2)3)15-11-20(18,19)16-8-6-5-7-14(15)16/h5-8,12-13,15,17H,4,9-11H2,1-3H3
InChIKeyAPTFGYBAEALTHZ-UHFFFAOYSA-N
XLogP2.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine (CID 62528507) is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine is CCNCC(CC(C)C)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine?
The InChIKey is APTFGYBAEALTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-17-10-13(9-12(2)3)15-11-20(18,19)16-8-6-5-7-14(15)16/h5-8,12-13,15,17H,4,9-11H2,1-3H3.
What are the key properties of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine?
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine has a molecular weight of 295.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-4-methylpentan-1-amine is sourced from PubChem (CID 62528507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).