1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine

C13H14BrNS — CID 117178039

IUPAC1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine
SMILESBrc1ccc2c(CN3CCCC3)csc2c1
InChIInChI=1S/C13H14BrNS/c14-11-3-4-12-10(9-16-13(12)7-11)8-15-5-1-2-6-15/h3-4,7,9H,1-2,5-6,8H2
InChIKeyANHLVYUCWPIRQT-UHFFFAOYSA-N
MW296.23 g/mol
LogP4.26
Rot. Bonds2

About 1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine

1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine (PubChem CID 117178039) has the molecular formula C13H14BrNS and a molecular weight of 296.23 g/mol. Its IUPAC name is 1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine
PubChem CID117178039
Molecular FormulaC13H14BrNS
Molecular Weight296.23 g/mol
Exact Mass295.00
IUPAC Name1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine
SMILESBrc1ccc2c(CN3CCCC3)csc2c1
InChIInChI=1S/C13H14BrNS/c14-11-3-4-12-10(9-16-13(12)7-11)8-15-5-1-2-6-15/h3-4,7,9H,1-2,5-6,8H2
InChIKeyANHLVYUCWPIRQT-UHFFFAOYSA-N
XLogP4.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine
CID 117178058
1-[(6-methyl-1-benzothiophen-3-yl)methyl]piperidine
CID 117185593
1-[(5-bromo-1-benzothiophen-3-yl)methyl]piperazine
CID 117174683
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane
CID 117185053
6-bromo-3-(2,2-dichloroethyl)-1-benzothiophene
CID 70540703
N-[(6-bromo-1-benzothiophen-3-yl)methyl]propan-2-amine
CID 117178182
[3-(piperidin-1-ylmethyl)-1-benzothiophen-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 25060389
2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
CID 63738856
1-[(5-bromo-2-chlorophenyl)methyl]azetidine
CID 126992141
1-[(4-bromo-2-isocyanophenyl)methyl]pyrrolidine
CID 164717102
1-[(7-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine
CID 117181466

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine?
The IUPAC name of 1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine (CID 117178039) is 1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine.
What is the SMILES notation for 1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine?
The canonical SMILES for 1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine is Brc1ccc2c(CN3CCCC3)csc2c1.
What is the InChIKey of 1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine?
The InChIKey is ANHLVYUCWPIRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS/c14-11-3-4-12-10(9-16-13(12)7-11)8-15-5-1-2-6-15/h3-4,7,9H,1-2,5-6,8H2.
What are the key properties of 1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine?
1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine has a molecular weight of 296.23 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-1-benzothiophen-3-yl)methyl]pyrrolidine is sourced from PubChem (CID 117178039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).