1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone

C17H21NO2S — CID 125144614

IUPAC1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone
SMILESCO[C@H]1CCN(C(=O)c2csc3ccccc23)CC1(C)C
InChIInChI=1S/C17H21NO2S/c1-17(2)11-18(9-8-15(17)20-3)16(19)13-10-21-14-7-5-4-6-12(13)14/h4-7,10,15H,8-9,11H2,1-3H3/t15-/m0/s1
InChIKeyMDVFPRSOHOUVLN-HNNXBMFYSA-N
MW303.43 g/mol
LogP3.79
Rot. Bonds2

About 1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone

1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone (PubChem CID 125144614) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone
PubChem CID125144614
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone
SMILESCO[C@H]1CCN(C(=O)c2csc3ccccc23)CC1(C)C
InChIInChI=1S/C17H21NO2S/c1-17(2)11-18(9-8-15(17)20-3)16(19)13-10-21-14-7-5-4-6-12(13)14/h4-7,10,15H,8-9,11H2,1-3H3/t15-/m0/s1
InChIKeyMDVFPRSOHOUVLN-HNNXBMFYSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone (CID 125144614) is 1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone is CO[C@H]1CCN(C(=O)c2csc3ccccc23)CC1(C)C.
What is the InChIKey of 1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone?
The InChIKey is MDVFPRSOHOUVLN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-17(2)11-18(9-8-15(17)20-3)16(19)13-10-21-14-7-5-4-6-12(13)14/h4-7,10,15H,8-9,11H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone?
1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone has a molecular weight of 303.43 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[(4S)-4-methoxy-3,3-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 125144614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).