2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine

C14H17NS — CID 116987263

IUPAC2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine
SMILESCc1c(CC2CCCN2)sc2ccccc12
InChIInChI=1S/C14H17NS/c1-10-12-6-2-3-7-13(12)16-14(10)9-11-5-4-8-15-11/h2-3,6-7,11,15H,4-5,8-9H2,1H3
InChIKeyITIPCCYPNWHOKS-UHFFFAOYSA-N
MW231.36 g/mol
LogP3.50
Rot. Bonds2

About 2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine

2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine (PubChem CID 116987263) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine
PubChem CID116987263
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine
SMILESCc1c(CC2CCCN2)sc2ccccc12
InChIInChI=1S/C14H17NS/c1-10-12-6-2-3-7-13(12)16-14(10)9-11-5-4-8-15-11/h2-3,6-7,11,15H,4-5,8-9H2,1H3
InChIKeyITIPCCYPNWHOKS-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2-methylphenyl)methyl]pyrrolidine
CID 7047857
2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 61370741
N-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-phenylpyrrolidin-3-amine
CID 69249641
(3-methyl-1-benzothiophen-2-yl)methanamine
CID 67504872
3-[[(2R)-pyrrolidin-2-yl]methoxy]-1,2-benzothiazole
CID 97178424
3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 66509698
3-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidine
CID 116987465
4-methyl-5-(pyrrolidin-2-ylmethyl)-1,3-thiazole
CID 130167048
2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571
N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-benzothiazol-3-amine
CID 97178372
2-[(2-chloro-3-methylphenyl)methyl]pyrrolidine
CID 117299743
4-methyl-2-pyridin-4-yl-5-(pyrrolidin-2-ylmethyl)-1,3-thiazole
CID 116885170

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine?
The IUPAC name of 2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine (CID 116987263) is 2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine.
What is the SMILES notation for 2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine?
The canonical SMILES for 2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine is Cc1c(CC2CCCN2)sc2ccccc12.
What is the InChIKey of 2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine?
The InChIKey is ITIPCCYPNWHOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c1-10-12-6-2-3-7-13(12)16-14(10)9-11-5-4-8-15-11/h2-3,6-7,11,15H,4-5,8-9H2,1H3.
What are the key properties of 2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine?
2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine has a molecular weight of 231.36 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine is sourced from PubChem (CID 116987263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).