1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone

C16H19NO2S — CID 116636244

IUPAC1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(c1csc2ccccc12)N1CCCCCC1CO
InChIInChI=1S/C16H19NO2S/c18-10-12-6-2-1-5-9-17(12)16(19)14-11-20-15-8-4-3-7-13(14)15/h3-4,7-8,11-12,18H,1-2,5-6,9-10H2
InChIKeyFSJVUBNOEHPQDY-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.28
Rot. Bonds2

About 1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone

1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116636244) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116636244
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESO=C(c1csc2ccccc12)N1CCCCCC1CO
InChIInChI=1S/C16H19NO2S/c18-10-12-6-2-1-5-9-17(12)16(19)14-11-20-15-8-4-3-7-13(14)15/h3-4,7-8,11-12,18H,1-2,5-6,9-10H2
InChIKeyFSJVUBNOEHPQDY-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 43421254
1-(1-benzothiophene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036347
(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636551
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
azepan-1-yl-[1-(1-benzothiophene-3-carbonyl)piperidin-4-yl]methanone
CID 24643105
(3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261276
methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 156874403
[2-(hydroxymethyl)azepan-1-yl]-(1H-indol-4-yl)methanone
CID 116635844
[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
CID 116635542
[2-(hydroxymethyl)piperidin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 79807562
(2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421223
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of 1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116636244) is 1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone is O=C(c1csc2ccccc12)N1CCCCCC1CO.
What is the InChIKey of 1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is FSJVUBNOEHPQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c18-10-12-6-2-1-5-9-17(12)16(19)14-11-20-15-8-4-3-7-13(14)15/h3-4,7-8,11-12,18H,1-2,5-6,9-10H2.
What are the key properties of 1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone?
1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 289.40 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116636244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).