1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine

C16H23NS — CID 83218679

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine
SMILESCCC1CCC(C)N1CC1CSc2ccccc21
InChIInChI=1S/C16H23NS/c1-3-14-9-8-12(2)17(14)10-13-11-18-16-7-5-4-6-15(13)16/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyJOXUIDKCVNVDHD-UHFFFAOYSA-N
MW261.43 g/mol
LogP4.14
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine (PubChem CID 83218679) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine
PubChem CID83218679
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine
SMILESCCC1CCC(C)N1CC1CSc2ccccc21
InChIInChI=1S/C16H23NS/c1-3-14-9-8-12(2)17(14)10-13-11-18-16-7-5-4-6-15(13)16/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyJOXUIDKCVNVDHD-UHFFFAOYSA-N
XLogP4.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 83219065
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethylpiperazine
CID 79221732
3-bromo-8-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane
CID 80668610
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine
CID 79220883
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 79349643
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-ethyl-6-methylpiperazine-2,5-dione
CID 79215655
[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-ethylpiperidin-2-yl]methanamine
CID 103353139
2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine
CID 80668670
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylpiperazine
CID 79221731
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N,N-diethylpyrrolidin-3-amine
CID 79315327
4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine
CID 79314899
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methoxypiperidine
CID 79319858

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine (CID 83218679) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine is CCC1CCC(C)N1CC1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine?
The InChIKey is JOXUIDKCVNVDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-3-14-9-8-12(2)17(14)10-13-11-18-16-7-5-4-6-15(13)16/h4-7,12-14H,3,8-11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine?
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine has a molecular weight of 261.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine is sourced from PubChem (CID 83218679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).