1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine

C16H15FN2OS — CID 62450292

IUPAC1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1COc1cccnc1
InChIInChI=1S/C16H15FN2OS/c1-18-9-15-12(10-20-11-4-3-7-19-8-11)16-13(17)5-2-6-14(16)21-15/h2-8,18H,9-10H2,1H3
InChIKeyPITBKRPARMSJJW-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.73
Rot. Bonds5

About 1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine

1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine (PubChem CID 62450292) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
PubChem CID62450292
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1COc1cccnc1
InChIInChI=1S/C16H15FN2OS/c1-18-9-15-12(10-20-11-4-3-7-19-8-11)16-13(17)5-2-6-14(16)21-15/h2-8,18H,9-10H2,1H3
InChIKeyPITBKRPARMSJJW-UHFFFAOYSA-N
XLogP3.73
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine (CID 62450292) is 1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine is CNCc1sc2cccc(F)c2c1COc1cccnc1.
What is the InChIKey of 1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The InChIKey is PITBKRPARMSJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-18-9-15-12(10-20-11-4-3-7-19-8-11)16-13(17)5-2-6-14(16)21-15/h2-8,18H,9-10H2,1H3.
What are the key properties of 1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine has a molecular weight of 302.37 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(pyridin-3-yloxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 62450292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).