(2S)-2-(1-benzothiophen-7-yl)pyrrolidine

C12H13NS — CID 97053087

IUPAC(2S)-2-(1-benzothiophen-7-yl)pyrrolidine
SMILESc1cc([C@@H]2CCCN2)c2sccc2c1
InChIInChI=1S/C12H13NS/c1-3-9-6-8-14-12(9)10(4-1)11-5-2-7-13-11/h1,3-4,6,8,11,13H,2,5,7H2/t11-/m0/s1
InChIKeyAEGHZEMELCUGAD-NSHDSACASA-N
MW203.31 g/mol
LogP3.33
Rot. Bonds1

About (2S)-2-(1-benzothiophen-7-yl)pyrrolidine

(2S)-2-(1-benzothiophen-7-yl)pyrrolidine (PubChem CID 97053087) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is (2S)-2-(1-benzothiophen-7-yl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(1-benzothiophen-7-yl)pyrrolidine
PubChem CID97053087
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name(2S)-2-(1-benzothiophen-7-yl)pyrrolidine
SMILESc1cc([C@@H]2CCCN2)c2sccc2c1
InChIInChI=1S/C12H13NS/c1-3-9-6-8-14-12(9)10(4-1)11-5-2-7-13-11/h1,3-4,6,8,11,13H,2,5,7H2/t11-/m0/s1
InChIKeyAEGHZEMELCUGAD-NSHDSACASA-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

2-(1-benzothiophen-4-yl)pyrrolidine
CID 130002053
(2R)-2-naphthalen-1-ylpyrrolidine;hydrochloride
CID 154803630
1-benzothiophen-7-yl(pyrrolidin-2-yl)methanone
CID 116547417
2-naphthalen-1-ylpiperidine
CID 4209523
1-(1-benzothiophen-7-yl)-2,3-dihydro-1H-isoindole
CID 81146996
3-[(2R)-pyrrolidin-2-yl]thiophen-2-ol
CID 130642427
(2S)-2-naphthalen-1-ylazepane
CID 7048283
8-[(2S)-pyrrolidin-2-yl]quinoline;dihydrochloride
CID 154574794
(2S)-2-(2,3-dibromophenyl)pyrrolidine
CID 131217135
5-[(2S)-pyrrolidin-2-yl]isoquinoline
CID 66518641
2-[(2R)-pyrrolidin-2-yl]benzenethiol
CID 66518323
3-(1-benzothiophen-7-yl)cyclohexan-1-one
CID 81146435

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzothiophen-7-yl)pyrrolidine?
The IUPAC name of (2S)-2-(1-benzothiophen-7-yl)pyrrolidine (CID 97053087) is (2S)-2-(1-benzothiophen-7-yl)pyrrolidine.
What is the SMILES notation for (2S)-2-(1-benzothiophen-7-yl)pyrrolidine?
The canonical SMILES for (2S)-2-(1-benzothiophen-7-yl)pyrrolidine is c1cc([C@@H]2CCCN2)c2sccc2c1.
What is the InChIKey of (2S)-2-(1-benzothiophen-7-yl)pyrrolidine?
The InChIKey is AEGHZEMELCUGAD-NSHDSACASA-N. The full InChI is InChI=1S/C12H13NS/c1-3-9-6-8-14-12(9)10(4-1)11-5-2-7-13-11/h1,3-4,6,8,11,13H,2,5,7H2/t11-/m0/s1.
What are the key properties of (2S)-2-(1-benzothiophen-7-yl)pyrrolidine?
(2S)-2-(1-benzothiophen-7-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 (2S)-2-(1-benzothiophen-7-yl)pyrrolidine is sourced from PubChem (CID 97053087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).