(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone

C13H13NO2S — CID 63106231

IUPAC(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CC(O)C2)sc2ccccc12
InChIInChI=1S/C13H13NO2S/c1-8-10-4-2-3-5-11(10)17-12(8)13(16)14-6-9(15)7-14/h2-5,9,15H,6-7H2,1H3
InChIKeyLUIWCRPJYJUUTE-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.03
Rot. Bonds1

About (3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone

(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 63106231) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID63106231
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CC(O)C2)sc2ccccc12
InChIInChI=1S/C13H13NO2S/c1-8-10-4-2-3-5-11(10)17-12(8)13(16)14-6-9(15)7-14/h2-5,9,15H,6-7H2,1H3
InChIKeyLUIWCRPJYJUUTE-UHFFFAOYSA-N
XLogP2.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 62916236
[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 135120214
(2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61152228
(1S,5R)-3-(3-methyl-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
CID 90651650
(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78820246
ethyl 4-(3-methyl-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
CID 17436331
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 70730108
2-[(2S)-4-(3-methyl-1-benzothiophene-2-carbonyl)morpholin-2-yl]acetic acid
CID 124697788
1-[(3S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidin-3-yl]imidazolidin-2-one
CID 95585674
3-amino-2-methyl-1-[4-(3-methyl-1-benzothiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 120501514
(3-methyl-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 18121598
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 119333628

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone (CID 63106231) is (3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone is Cc1c(C(=O)N2CC(O)C2)sc2ccccc12.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is LUIWCRPJYJUUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8-10-4-2-3-5-11(10)17-12(8)13(16)14-6-9(15)7-14/h2-5,9,15H,6-7H2,1H3.
What are the key properties of (3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone?
(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 247.32 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 63106231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).