3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine

C13H15NOS — CID 84697002

IUPAC3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine
SMILESCc1csc2cccc(OC3CCNC3)c12
InChIInChI=1S/C13H15NOS/c1-9-8-16-12-4-2-3-11(13(9)12)15-10-5-6-14-7-10/h2-4,8,10,14H,5-7H2,1H3
InChIKeyJKODLGZRLFEPQA-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.95
Rot. Bonds2

About 3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine

3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine (PubChem CID 84697002) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine.

Molecular Properties

Compound Name3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine
PubChem CID84697002
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine
SMILESCc1csc2cccc(OC3CCNC3)c12
InChIInChI=1S/C13H15NOS/c1-9-8-16-12-4-2-3-11(13(9)12)15-10-5-6-14-7-10/h2-4,8,10,14H,5-7H2,1H3
InChIKeyJKODLGZRLFEPQA-UHFFFAOYSA-N
XLogP2.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-pyrrolidin-3-yloxy-1,2-benzothiazole
CID 84685931
3-(2,3-dimethoxyphenoxy)pyrrolidine
CID 83536735
(3S)-3-(2,3-difluorophenoxy)pyrrolidine
CID 94987117
(3R)-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pyrrolidine
CID 26191920
4-(2,3-dimethylphenoxy)piperidine
CID 24694567
2-propyl-4-pyrrolidin-3-yloxy-1,3-benzothiazole
CID 82190228
(3R)-3-(2-ethoxyphenoxy)pyrrolidine
CID 26191976
3-(2-ethoxyphenoxy)pyrrolidine
CID 45075484
3-(3,4-dihydro-2H-thiochromen-5-yloxy)pyrrolidine
CID 84699011
(3S)-3-(5-bromo-2-methylphenoxy)pyrrolidine
CID 107284590
3-(5-methoxy-2-methylphenoxy)pyrrolidine
CID 84675320
(3R)-3-(3-methylphenoxy)pyrrolidine
CID 24795651

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine?
The IUPAC name of 3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine (CID 84697002) is 3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine.
What is the SMILES notation for 3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine?
The canonical SMILES for 3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine is Cc1csc2cccc(OC3CCNC3)c12.
What is the InChIKey of 3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine?
The InChIKey is JKODLGZRLFEPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-9-8-16-12-4-2-3-11(13(9)12)15-10-5-6-14-7-10/h2-4,8,10,14H,5-7H2,1H3.
What are the key properties of 3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine?
3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine has a molecular weight of 233.34 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1-benzothiophen-4-yl)oxy]pyrrolidine is sourced from PubChem (CID 84697002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).