2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine

C20H21NS — CID 91209368

IUPAC2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine
SMILESCN1CCC(Cc2ccccc2)C1c1ccc2sccc2c1
InChIInChI=1S/C20H21NS/c1-21-11-9-18(13-15-5-3-2-4-6-15)20(21)17-7-8-19-16(14-17)10-12-22-19/h2-8,10,12,14,18,20H,9,11,13H2,1H3
InChIKeyKOHSUQLXIDLZDX-UHFFFAOYSA-N
MW307.46 g/mol
LogP5.14
Rot. Bonds3

About 2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine

2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine (PubChem CID 91209368) has the molecular formula C20H21NS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine.

Molecular Properties

Compound Name2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine
PubChem CID91209368
Molecular FormulaC20H21NS
Molecular Weight307.46 g/mol
Exact Mass307.14
IUPAC Name2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine
SMILESCN1CCC(Cc2ccccc2)C1c1ccc2sccc2c1
InChIInChI=1S/C20H21NS/c1-21-11-9-18(13-15-5-3-2-4-6-15)20(21)17-7-8-19-16(14-17)10-12-22-19/h2-8,10,12,14,18,20H,9,11,13H2,1H3
InChIKeyKOHSUQLXIDLZDX-UHFFFAOYSA-N
XLogP5.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine?
The IUPAC name of 2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine (CID 91209368) is 2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine.
What is the SMILES notation for 2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine?
The canonical SMILES for 2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine is CN1CCC(Cc2ccccc2)C1c1ccc2sccc2c1.
What is the InChIKey of 2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine?
The InChIKey is KOHSUQLXIDLZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NS/c1-21-11-9-18(13-15-5-3-2-4-6-15)20(21)17-7-8-19-16(14-17)10-12-22-19/h2-8,10,12,14,18,20H,9,11,13H2,1H3.
What are the key properties of 2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine?
2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine has a molecular weight of 307.46 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-yl)-3-benzyl-1-methylpyrrolidine is sourced from PubChem (CID 91209368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).