[3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone

C17H19NO2S2 — CID 71941539

IUPAC[3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
SMILESCS(=O)Cc1cccc(C(=O)N2CCCC2c2ccsc2)c1
InChIInChI=1S/C17H19NO2S2/c1-22(20)12-13-4-2-5-14(10-13)17(19)18-8-3-6-16(18)15-7-9-21-11-15/h2,4-5,7,9-11,16H,3,6,8,12H2,1H3
InChIKeyMVZFXMXAYBPPRE-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.60
Rot. Bonds4

About [3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone

[3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone (PubChem CID 71941539) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is [3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
PubChem CID71941539
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC Name[3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
SMILESCS(=O)Cc1cccc(C(=O)N2CCCC2c2ccsc2)c1
InChIInChI=1S/C17H19NO2S2/c1-22(20)12-13-4-2-5-14(10-13)17(19)18-8-3-6-16(18)15-7-9-21-11-15/h2,4-5,7,9-11,16H,3,6,8,12H2,1H3
InChIKeyMVZFXMXAYBPPRE-UHFFFAOYSA-N
XLogP3.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(R)-methylsulfinyl]methyl]phenyl]methanone
CID 95140060
[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
CID 95140063
(3-chlorophenyl)-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51728774
phenyl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 60770024
(2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365189
(3,5-dibromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 107980311
pyridin-3-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51729082
N-(cyclopropylmethyl)-3-(2-thiophen-3-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 55722221
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948024
(6-methyl-2-pyridinyl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948058
(4-bromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 42961741
[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51948049

Frequently Asked Questions

What is the IUPAC name of [3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone (CID 71941539) is [3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone is CS(=O)Cc1cccc(C(=O)N2CCCC2c2ccsc2)c1.
What is the InChIKey of [3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is MVZFXMXAYBPPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S2/c1-22(20)12-13-4-2-5-14(10-13)17(19)18-8-3-6-16(18)15-7-9-21-11-15/h2,4-5,7,9-11,16H,3,6,8,12H2,1H3.
What are the key properties of [3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
[3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 333.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 71941539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).