3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one

C20H21NO2S — CID 91111967

IUPAC3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESO=C1CCCc2c(C(=O)N3CCCC3Cc3ccccc3)csc21
InChIInChI=1S/C20H21NO2S/c22-18-10-4-9-16-17(13-24-19(16)18)20(23)21-11-5-8-15(21)12-14-6-2-1-3-7-14/h1-3,6-7,13,15H,4-5,8-12H2
InChIKeyHWZUXZIIEYLGQY-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.11
Rot. Bonds3

About 3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one

3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one (PubChem CID 91111967) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one.

Molecular Properties

Compound Name3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one
PubChem CID91111967
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESO=C1CCCc2c(C(=O)N3CCCC3Cc3ccccc3)csc21
InChIInChI=1S/C20H21NO2S/c22-18-10-4-9-16-17(13-24-19(16)18)20(23)21-11-5-8-15(21)12-14-6-2-1-3-7-14/h1-3,6-7,13,15H,4-5,8-12H2
InChIKeyHWZUXZIIEYLGQY-UHFFFAOYSA-N
XLogP4.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
(2-benzylpyrrolidin-1-yl)-[4-[(dimethylamino)methyl]phenyl]methanone
CID 75402551
[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-phenylmethanone
CID 110411316
2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61372064
1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
CID 32822886
(2-amino-1,3-thiazol-4-yl)-(2-benzylpyrrolidin-1-yl)methanone
CID 62786689
(2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone
CID 81230967
[(2S)-2-benzylpiperidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
CID 95637474
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
3-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 86917277
3-(2-benzylpiperidine-1-carbonyl)-1,5,7-trimethylpyrrolo[3,2-c]pyridin-4-one
CID 155351853
methyl 5-(2-benzylpyrrolidine-1-carbonyl)thiophene-2-carboxylate
CID 134050453

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one?
The IUPAC name of 3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one (CID 91111967) is 3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one.
What is the SMILES notation for 3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one?
The canonical SMILES for 3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one is O=C1CCCc2c(C(=O)N3CCCC3Cc3ccccc3)csc21.
What is the InChIKey of 3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one?
The InChIKey is HWZUXZIIEYLGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c22-18-10-4-9-16-17(13-24-19(16)18)20(23)21-11-5-8-15(21)12-14-6-2-1-3-7-14/h1-3,6-7,13,15H,4-5,8-12H2.
What are the key properties of 3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one?
3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one has a molecular weight of 339.46 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one is sourced from PubChem (CID 91111967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).