1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one

C18H23NOS — CID 79051561

IUPAC1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1csc2ccccc12)N1CCCCC1
InChIInChI=1S/C18H23NOS/c1-18(2,19-10-6-3-7-11-19)17(20)12-14-13-21-16-9-5-4-8-15(14)16/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3
InChIKeyMTMSJCBTPYLYCJ-UHFFFAOYSA-N
MW301.45 g/mol
LogP4.28
Rot. Bonds4

About 1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one

1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one (PubChem CID 79051561) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one
PubChem CID79051561
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC Name1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one
SMILESCC(C)(C(=O)Cc1csc2ccccc12)N1CCCCC1
InChIInChI=1S/C18H23NOS/c1-18(2,19-10-6-3-7-11-19)17(20)12-14-13-21-16-9-5-4-8-15(14)16/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3
InChIKeyMTMSJCBTPYLYCJ-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
CID 80602136
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one
CID 114965584
2-(1-benzothiophen-3-yl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 22418285
(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
6-(1-benzothiophen-3-yl)hexane-2,3,5-trione
CID 59961659
(2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 10541446
1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 85178324
1-(3-chloro-2-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 102857236
3-methyl-3-piperidin-1-yl-1-(1,3-thiazol-5-yl)butan-2-one
CID 112642383
2-(1-benzothiophen-3-yl)-1-(cyclohepten-1-yl)ethanone
CID 103450421
1-(4-ethylphenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-one
CID 79056191

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one (CID 79051561) is 1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one is CC(C)(C(=O)Cc1csc2ccccc12)N1CCCCC1.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one?
The InChIKey is MTMSJCBTPYLYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-18(2,19-10-6-3-7-11-19)17(20)12-14-13-21-16-9-5-4-8-15(14)16/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one?
1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one has a molecular weight of 301.45 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one is sourced from PubChem (CID 79051561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).