2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone

C13H15NO2S — CID 79213999

IUPAC2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
SMILESO=C(C1CSc2ccccc21)N1CC(CO)C1
InChIInChI=1S/C13H15NO2S/c15-7-9-5-14(6-9)13(16)11-8-17-12-4-2-1-3-10(11)12/h1-4,9,11,15H,5-8H2
InChIKeyLGRQOIOXMOJLNY-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.33
Rot. Bonds2

About 2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone

2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone (PubChem CID 79213999) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
PubChem CID79213999
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
SMILESO=C(C1CSc2ccccc21)N1CC(CO)C1
InChIInChI=1S/C13H15NO2S/c15-7-9-5-14(6-9)13(16)11-8-17-12-4-2-1-3-10(11)12/h1-4,9,11,15H,5-8H2
InChIKeyLGRQOIOXMOJLNY-UHFFFAOYSA-N
XLogP1.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-5-methylpiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79993486
[(3S)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanone
CID 124516146
(3-aminopiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79213096
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79212624
1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-one
CID 79212249
3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124701856
2,3-dihydro-1-benzothiophen-3-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79212074
2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid
CID 79612715
2,3-dihydro-1-benzothiophen-3-yl-(3-hydroxypiperidin-1-yl)methanone
CID 78993539
2-[[(3S,4R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323975
2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323974
1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 71875440

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone (CID 79213999) is 2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone is O=C(C1CSc2ccccc21)N1CC(CO)C1.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone?
The InChIKey is LGRQOIOXMOJLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-7-9-5-14(6-9)13(16)11-8-17-12-4-2-1-3-10(11)12/h1-4,9,11,15H,5-8H2.
What are the key properties of 2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone?
2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone has a molecular weight of 249.34 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 79213999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).