2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine

C17H24FNS — CID 178102637

IUPAC2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine
SMILESCCc1ccc2c(c1)[C@](F)(CC1(C)CCCN1C)CS2
InChIInChI=1S/C17H24FNS/c1-4-13-6-7-15-14(10-13)17(18,12-20-15)11-16(2)8-5-9-19(16)3/h6-7,10H,4-5,8-9,11-12H2,1-3H3/t16?,17-/m0/s1
InChIKeyKKAZQAVHDKGZOA-DJNXLDHESA-N
MW293.45 g/mol
LogP4.39
Rot. Bonds3

About 2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine

2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine (PubChem CID 178102637) has the molecular formula C17H24FNS and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine.

Molecular Properties

Compound Name2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine
PubChem CID178102637
Molecular FormulaC17H24FNS
Molecular Weight293.45 g/mol
Exact Mass293.16
IUPAC Name2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine
SMILESCCc1ccc2c(c1)[C@](F)(CC1(C)CCCN1C)CS2
InChIInChI=1S/C17H24FNS/c1-4-13-6-7-15-14(10-13)17(18,12-20-15)11-16(2)8-5-9-19(16)3/h6-7,10H,4-5,8-9,11-12H2,1-3H3/t16?,17-/m0/s1
InChIKeyKKAZQAVHDKGZOA-DJNXLDHESA-N
XLogP4.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine?
The IUPAC name of 2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine (CID 178102637) is 2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine.
What is the SMILES notation for 2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine?
The canonical SMILES for 2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine is CCc1ccc2c(c1)[C@](F)(CC1(C)CCCN1C)CS2.
What is the InChIKey of 2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine?
The InChIKey is KKAZQAVHDKGZOA-DJNXLDHESA-N. The full InChI is InChI=1S/C17H24FNS/c1-4-13-6-7-15-14(10-13)17(18,12-20-15)11-16(2)8-5-9-19(16)3/h6-7,10H,4-5,8-9,11-12H2,1-3H3/t16?,17-/m0/s1.
What are the key properties of 2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine?
2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine has a molecular weight of 293.45 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-5-ethyl-3-fluoro-2H-1-benzothiophen-3-yl]methyl]-1,2-dimethylpyrrolidine is sourced from PubChem (CID 178102637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).