1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine

C13H14ClNS — CID 816721

IUPAC1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine
SMILESClc1ccc2scc(CN3CCCC3)c2c1
InChIInChI=1S/C13H14ClNS/c14-11-3-4-13-12(7-11)10(9-16-13)8-15-5-1-2-6-15/h3-4,7,9H,1-2,5-6,8H2
InChIKeyAEGSPKSPKDUBNG-UHFFFAOYSA-N
MW251.78 g/mol
LogP4.15
Rot. Bonds2

About 1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine

1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine (PubChem CID 816721) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is 1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine
PubChem CID816721
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC Name1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine
SMILESClc1ccc2scc(CN3CCCC3)c2c1
InChIInChI=1S/C13H14ClNS/c14-11-3-4-13-12(7-11)10(9-16-13)8-15-5-1-2-6-15/h3-4,7,9H,1-2,5-6,8H2
InChIKeyAEGSPKSPKDUBNG-UHFFFAOYSA-N
XLogP4.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine?
The IUPAC name of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine (CID 816721) is 1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine.
What is the SMILES notation for 1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine?
The canonical SMILES for 1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine is Clc1ccc2scc(CN3CCCC3)c2c1.
What is the InChIKey of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine?
The InChIKey is AEGSPKSPKDUBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNS/c14-11-3-4-13-12(7-11)10(9-16-13)8-15-5-1-2-6-15/h3-4,7,9H,1-2,5-6,8H2.
What are the key properties of 1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine?
1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine has a molecular weight of 251.78 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine is sourced from PubChem (CID 816721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).