1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone

C17H21NO2S — CID 126838100

IUPAC1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
SMILESCC1(C)CC(O)CCN(C(=O)c2csc3ccccc23)C1
InChIInChI=1S/C17H21NO2S/c1-17(2)9-12(19)7-8-18(11-17)16(20)14-10-21-15-6-4-3-5-13(14)15/h3-6,10,12,19H,7-9,11H2,1-2H3
InChIKeyZWUWRSGLOIZNCB-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.52
Rot. Bonds1

About 1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone

1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone (PubChem CID 126838100) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
PubChem CID126838100
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
SMILESCC1(C)CC(O)CCN(C(=O)c2csc3ccccc23)C1
InChIInChI=1S/C17H21NO2S/c1-17(2)9-12(19)7-8-18(11-17)16(20)14-10-21-15-6-4-3-5-13(14)15/h3-6,10,12,19H,7-9,11H2,1-2H3
InChIKeyZWUWRSGLOIZNCB-UHFFFAOYSA-N
XLogP3.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chlorothiophen-3-yl)-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
CID 138035972
1-benzothiophen-3-yl-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 122158370
1-benzothiophen-3-yl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 154738823
azepan-1-yl-[1-(1-benzothiophene-3-carbonyl)piperidin-4-yl]methanone
CID 24643105
1-benzothiophen-3-yl-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]methanone
CID 75433786
1-benzothiophen-3-yl-[3-[(3-hydroxypyrrolidin-1-yl)methyl]piperidin-1-yl]methanone
CID 166435479
1-benzothiophen-3-yl-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55185518
1-benzothiophen-3-yl-(4-hydroxy-1-azaspiro[4.4]nonan-1-yl)methanone
CID 122135983
1-benzothiophen-3-yl-[(4R)-4-hydroxy-1-azaspiro[4.4]nonan-1-yl]methanone
CID 125143781
(6S)-4-(1-benzothiophene-3-carbonyl)-6-methylpiperazin-2-one
CID 125144650
1-benzothiophen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 17191275
1-benzothiophen-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 25236632

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone?
The IUPAC name of 1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone (CID 126838100) is 1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone?
The canonical SMILES for 1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone is CC1(C)CC(O)CCN(C(=O)c2csc3ccccc23)C1.
What is the InChIKey of 1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone?
The InChIKey is ZWUWRSGLOIZNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-17(2)9-12(19)7-8-18(11-17)16(20)14-10-21-15-6-4-3-5-13(14)15/h3-6,10,12,19H,7-9,11H2,1-2H3.
What are the key properties of 1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone?
1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone has a molecular weight of 303.43 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 126838100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).