1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine

C13H14ClNS — CID 117179741

IUPAC1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine
SMILESClc1ccc2cc(CN3CCCC3)sc2c1
InChIInChI=1S/C13H14ClNS/c14-11-4-3-10-7-12(16-13(10)8-11)9-15-5-1-2-6-15/h3-4,7-8H,1-2,5-6,9H2
InChIKeySINWKPLAAAWXGW-UHFFFAOYSA-N
MW251.78 g/mol
LogP4.15
Rot. Bonds2

About 1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine

1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine (PubChem CID 117179741) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is 1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine
PubChem CID117179741
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC Name1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine
SMILESClc1ccc2cc(CN3CCCC3)sc2c1
InChIInChI=1S/C13H14ClNS/c14-11-4-3-10-7-12(16-13(10)8-11)9-15-5-1-2-6-15/h3-4,7-8H,1-2,5-6,9H2
InChIKeySINWKPLAAAWXGW-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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Related Compounds

4-[(6-chloro-1-benzothiophen-2-yl)methyl]morpholine
CID 117179758
1-[(5-bromo-1-benzothiophen-2-yl)methyl]piperidine
CID 117176321
N-[(6-chloro-1-benzothiophen-2-yl)methyl]cyclobutanamine
CID 117179726
1-[(6-bromo-1-benzothiophen-2-yl)methyl]piperazine
CID 82667803
(4R,5S)-8-(1-benzothiophen-2-ylmethyl)-16-chloro-2-oxa-8-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-4,5-diol
CID 155998502
1-[(4-fluoro-1-benzothiophen-2-yl)methyl]piperidine
CID 117172774
4-[(6-chloro-1-benzothiophen-2-yl)methoxy]phenol
CID 117179841
1-[(7-methyl-1-benzothiophen-2-yl)methyl]azepane
CID 117186431
1-(1-benzothiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 4313757
5-chloro-2-(pyrrolidin-1-ylmethyl)-1H-indole
CID 117176612
1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine?
The IUPAC name of 1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine (CID 117179741) is 1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine.
What is the SMILES notation for 1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine?
The canonical SMILES for 1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine is Clc1ccc2cc(CN3CCCC3)sc2c1.
What is the InChIKey of 1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine?
The InChIKey is SINWKPLAAAWXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNS/c14-11-4-3-10-7-12(16-13(10)8-11)9-15-5-1-2-6-15/h3-4,7-8H,1-2,5-6,9H2.
What are the key properties of 1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine?
1-[(6-chloro-1-benzothiophen-2-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-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine is sourced from PubChem (CID 117179741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).