2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C21H21NO3S — CID 18106499

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H21NO3S/c23-21(15-26-18-6-7-19-20(14-18)25-13-12-24-19)22-10-8-17(9-11-22)16-4-2-1-3-5-16/h1-8,14H,9-13,15H2
InChIKeyIYGZYKTUPYFILB-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.87
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 18106499) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID18106499
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H21NO3S/c23-21(15-26-18-6-7-19-20(14-18)25-13-12-24-19)22-10-8-17(9-11-22)16-4-2-1-3-5-16/h1-8,14H,9-13,15H2
InChIKeyIYGZYKTUPYFILB-UHFFFAOYSA-N
XLogP3.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 17428503
2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 67306630
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8559384
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 2708586
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 56797029
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 8759575
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 50959855
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
CID 2551846
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18157484
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 2606684
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 55313017

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 18106499) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is O=C(CSc1ccc2c(c1)OCCO2)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is IYGZYKTUPYFILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c23-21(15-26-18-6-7-19-20(14-18)25-13-12-24-19)22-10-8-17(9-11-22)16-4-2-1-3-5-16/h1-8,14H,9-13,15H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 367.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 18106499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).