1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine

C16H21FN2OS — CID 62422682

IUPAC1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1CN1CCOCC1C
InChIInChI=1S/C16H21FN2OS/c1-11-10-20-7-6-19(11)9-12-15(8-18-2)21-14-5-3-4-13(17)16(12)14/h3-5,11,18H,6-10H2,1-2H3
InChIKeyOWZWBKQJSQTDHL-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.98
Rot. Bonds4

About 1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine

1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine (PubChem CID 62422682) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine
PubChem CID62422682
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1CN1CCOCC1C
InChIInChI=1S/C16H21FN2OS/c1-11-10-20-7-6-19(11)9-12-15(8-18-2)21-14-5-3-4-13(17)16(12)14/h3-5,11,18H,6-10H2,1-2H3
InChIKeyOWZWBKQJSQTDHL-UHFFFAOYSA-N
XLogP2.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.98
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-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine (CID 62422682) is 1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine is CNCc1sc2cccc(F)c2c1CN1CCOCC1C.
What is the InChIKey of 1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine?
The InChIKey is OWZWBKQJSQTDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-11-10-20-7-6-19(11)9-12-15(8-18-2)21-14-5-3-4-13(17)16(12)14/h3-5,11,18H,6-10H2,1-2H3.
What are the key properties of 1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine?
1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine has a molecular weight of 308.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 62422682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).