(2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine

C14H18FNS — CID 178102779

IUPAC(2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine
SMILESCN1CCC[C@H]1CC1CSc2ccc(F)cc21
InChIInChI=1S/C14H18FNS/c1-16-6-2-3-12(16)7-10-9-17-14-5-4-11(15)8-13(10)14/h4-5,8,10,12H,2-3,6-7,9H2,1H3/t10?,12-/m0/s1
InChIKeyHQCNJUBYBNPHDK-KFJBMODSSA-N
MW251.37 g/mol
LogP3.50
Rot. Bonds2

About (2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine

(2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine (PubChem CID 178102779) has the molecular formula C14H18FNS and a molecular weight of 251.37 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine
PubChem CID178102779
Molecular FormulaC14H18FNS
Molecular Weight251.37 g/mol
Exact Mass251.11
IUPAC Name(2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine
SMILESCN1CCC[C@H]1CC1CSc2ccc(F)cc21
InChIInChI=1S/C14H18FNS/c1-16-6-2-3-12(16)7-10-9-17-14-5-4-11(15)8-13(10)14/h4-5,8,10,12H,2-3,6-7,9H2,1H3/t10?,12-/m0/s1
InChIKeyHQCNJUBYBNPHDK-KFJBMODSSA-N
XLogP3.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine?
The IUPAC name of (2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine (CID 178102779) is (2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine.
What is the SMILES notation for (2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine?
The canonical SMILES for (2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine is CN1CCC[C@H]1CC1CSc2ccc(F)cc21.
What is the InChIKey of (2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine?
The InChIKey is HQCNJUBYBNPHDK-KFJBMODSSA-N. The full InChI is InChI=1S/C14H18FNS/c1-16-6-2-3-12(16)7-10-9-17-14-5-4-11(15)8-13(10)14/h4-5,8,10,12H,2-3,6-7,9H2,1H3/t10?,12-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine?
(2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine has a molecular weight of 251.37 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)methyl]-1-methylpyrrolidine is sourced from PubChem (CID 178102779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).