(3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine

C14H17NS — CID 126704852

IUPAC(3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine
SMILESCN1CC[C@@](C)(c2cc3ccccc3s2)C1
InChIInChI=1S/C14H17NS/c1-14(7-8-15(2)10-14)13-9-11-5-3-4-6-12(11)16-13/h3-6,9H,7-8,10H2,1-2H3/t14-/m1/s1
InChIKeyGRBXYCWHHUSDDI-CQSZACIVSA-N
MW231.36 g/mol
LogP3.49
Rot. Bonds1

About (3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine

(3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine (PubChem CID 126704852) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is (3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine.

Molecular Properties

Compound Name(3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine
PubChem CID126704852
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name(3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine
SMILESCN1CC[C@@](C)(c2cc3ccccc3s2)C1
InChIInChI=1S/C14H17NS/c1-14(7-8-15(2)10-14)13-9-11-5-3-4-6-12(11)16-13/h3-6,9H,7-8,10H2,1-2H3/t14-/m1/s1
InChIKeyGRBXYCWHHUSDDI-CQSZACIVSA-N
XLogP3.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine?
The IUPAC name of (3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine (CID 126704852) is (3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine.
What is the SMILES notation for (3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine?
The canonical SMILES for (3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine is CN1CC[C@@](C)(c2cc3ccccc3s2)C1.
What is the InChIKey of (3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine?
The InChIKey is GRBXYCWHHUSDDI-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17NS/c1-14(7-8-15(2)10-14)13-9-11-5-3-4-6-12(11)16-13/h3-6,9H,7-8,10H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine?
(3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine has a molecular weight of 231.36 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzothiophen-2-yl)-1,3-dimethylpyrrolidine is sourced from PubChem (CID 126704852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).