1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine

C16H19FN2S — CID 114413040

IUPAC1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1CN1CC=CCC1
InChIInChI=1S/C16H19FN2S/c1-18-10-15-12(11-19-8-3-2-4-9-19)16-13(17)6-5-7-14(16)20-15/h2-3,5-7,18H,4,8-11H2,1H3
InChIKeyBUOPVVGOECQFFB-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.52
Rot. Bonds4

About 1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine

1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine (PubChem CID 114413040) has the molecular formula C16H19FN2S and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
PubChem CID114413040
Molecular FormulaC16H19FN2S
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1CN1CC=CCC1
InChIInChI=1S/C16H19FN2S/c1-18-10-15-12(11-19-8-3-2-4-9-19)16-13(17)6-5-7-14(16)20-15/h2-3,5-7,18H,4,8-11H2,1H3
InChIKeyBUOPVVGOECQFFB-UHFFFAOYSA-N
XLogP3.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-fluoro-3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62447247
[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
CID 79183571
[4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
CID 62428564
N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-methylcyclopentanamine
CID 62419083
1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
CID 82006651
1-[4-fluoro-3-(2-methoxyethoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62457697
N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N,2,2-trimethylpropan-1-amine
CID 62462981
1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
CID 76943711
N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-prop-2-enylprop-2-en-1-amine
CID 62439358
1-cyclobutyl-N-[[4-fluoro-2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]-N-methylmethanamine
CID 62855871
1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62450803
N-methyl-1-[3-(thiomorpholin-4-ylmethyl)-1-benzothiophen-2-yl]methanamine
CID 62418648

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine (CID 114413040) is 1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine is CNCc1sc2cccc(F)c2c1CN1CC=CCC1.
What is the InChIKey of 1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
The InChIKey is BUOPVVGOECQFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2S/c1-18-10-15-12(11-19-8-3-2-4-9-19)16-13(17)6-5-7-14(16)20-15/h2-3,5-7,18H,4,8-11H2,1H3.
What are the key properties of 1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine has a molecular weight of 290.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 114413040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).