2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone

C20H27NO3S2 — CID 58144680

IUPAC2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3ccsc3c2)CC1
InChIInChI=1S/C20H27NO3S2/c1-20(2,3)26(23,24)14-15-6-9-21(10-7-15)19(22)13-16-4-5-17-8-11-25-18(17)12-16/h4-5,8,11-12,15H,6-7,9-10,13-14H2,1-3H3
InChIKeyRNEWWMHEFRJVSJ-UHFFFAOYSA-N
MW393.57 g/mol
LogP3.90
Rot. Bonds4

About 2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone

2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone (PubChem CID 58144680) has the molecular formula C20H27NO3S2 and a molecular weight of 393.57 g/mol. Its IUPAC name is 2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
PubChem CID58144680
Molecular FormulaC20H27NO3S2
Molecular Weight393.57 g/mol
Exact Mass393.14
IUPAC Name2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3ccsc3c2)CC1
InChIInChI=1S/C20H27NO3S2/c1-20(2,3)26(23,24)14-15-6-9-21(10-7-15)19(22)13-16-4-5-17-8-11-25-18(17)12-16/h4-5,8,11-12,15H,6-7,9-10,13-14H2,1-3H3
InChIKeyRNEWWMHEFRJVSJ-UHFFFAOYSA-N
XLogP3.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene
CID 59546154
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 58143733
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N,N-di(propan-2-yl)benzamide
CID 58144605
6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one
CID 58143753
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone
CID 58144780
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3-morpholin-4-ylphenyl)ethanone
CID 58144710
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 58145717
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone
CID 58144932
2-[4-(aminomethyl)phenyl]-1-(4-ethylpiperidin-1-yl)ethanone
CID 63591376
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone
CID 58144984
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 58144586
2-(4-chlorophenyl)-1-[4-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 110736048

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone (CID 58144680) is 2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone is CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3ccsc3c2)CC1.
What is the InChIKey of 2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone?
The InChIKey is RNEWWMHEFRJVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S2/c1-20(2,3)26(23,24)14-15-6-9-21(10-7-15)19(22)13-16-4-5-17-8-11-25-18(17)12-16/h4-5,8,11-12,15H,6-7,9-10,13-14H2,1-3H3.
What are the key properties of 2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone?
2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone has a molecular weight of 393.57 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 58144680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).