2-(1-benzothiophen-4-yl)pyrrolidine

C12H13NS — CID 130002053

IUPAC2-(1-benzothiophen-4-yl)pyrrolidine
SMILESc1cc(C2CCCN2)c2ccsc2c1
InChIInChI=1S/C12H13NS/c1-3-9(11-4-2-7-13-11)10-6-8-14-12(10)5-1/h1,3,5-6,8,11,13H,2,4,7H2
InChIKeyQLDKWPSUTAZPNO-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.33
Rot. Bonds1

About 2-(1-benzothiophen-4-yl)pyrrolidine

2-(1-benzothiophen-4-yl)pyrrolidine (PubChem CID 130002053) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-(1-benzothiophen-4-yl)pyrrolidine.

Molecular Properties

Compound Name2-(1-benzothiophen-4-yl)pyrrolidine
PubChem CID130002053
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name2-(1-benzothiophen-4-yl)pyrrolidine
SMILESc1cc(C2CCCN2)c2ccsc2c1
InChIInChI=1S/C12H13NS/c1-3-9(11-4-2-7-13-11)10-6-8-14-12(10)5-1/h1,3,5-6,8,11,13H,2,4,7H2
InChIKeyQLDKWPSUTAZPNO-UHFFFAOYSA-N
XLogP3.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(1-benzothiophen-7-yl)pyrrolidine
CID 97053087
2-(1-benzothiophen-3-yl)piperidine
CID 4538625
(2R)-2-naphthalen-1-ylpyrrolidine;hydrochloride
CID 154803630
(2S)-2-(1-benzothiophen-3-yl)piperidine;hydrochloride
CID 171194953
2-naphthalen-1-ylpiperidine
CID 4209523
3-[(2R)-pyrrolidin-2-yl]thiophen-2-ol
CID 130642427
(2S)-2-naphthalen-1-ylazepane
CID 7048283
5-[(2R)-pyrrolidin-2-yl]quinoline
CID 66518640
(2S)-2-(2,3-dibromophenyl)pyrrolidine
CID 131217135
5-[(2S)-pyrrolidin-2-yl]isoquinoline
CID 66518641
2-[(2R)-pyrrolidin-2-yl]benzenethiol
CID 66518323
2-bromo-6-[(2S)-pyrrolidin-2-yl]phenol
CID 66519675

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-4-yl)pyrrolidine?
The IUPAC name of 2-(1-benzothiophen-4-yl)pyrrolidine (CID 130002053) is 2-(1-benzothiophen-4-yl)pyrrolidine.
What is the SMILES notation for 2-(1-benzothiophen-4-yl)pyrrolidine?
The canonical SMILES for 2-(1-benzothiophen-4-yl)pyrrolidine is c1cc(C2CCCN2)c2ccsc2c1.
What is the InChIKey of 2-(1-benzothiophen-4-yl)pyrrolidine?
The InChIKey is QLDKWPSUTAZPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-3-9(11-4-2-7-13-11)10-6-8-14-12(10)5-1/h1,3,5-6,8,11,13H,2,4,7H2.
What are the key properties of 2-(1-benzothiophen-4-yl)pyrrolidine?
2-(1-benzothiophen-4-yl)pyrrolidine has a molecular weight of 203.31 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-4-yl)pyrrolidine is sourced from PubChem (CID 130002053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).