2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C19H19NO4S — CID 56797029

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C19H19NO4S/c21-15-2-1-13-5-6-20(11-14(13)9-15)19(22)12-25-16-3-4-17-18(10-16)24-8-7-23-17/h1-4,9-10,21H,5-8,11-12H2
InChIKeyIBQYFKKGJDHOQZ-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.84
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 56797029) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID56797029
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1ccc2c(c1)OCCO2)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C19H19NO4S/c21-15-2-1-13-5-6-20(11-14(13)9-15)19(22)12-25-16-3-4-17-18(10-16)24-8-7-23-17/h1-4,9-10,21H,5-8,11-12H2
InChIKeyIBQYFKKGJDHOQZ-UHFFFAOYSA-N
XLogP2.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 2708586
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-morpholin-4-ylethanone
CID 60652352
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 18106499
1-(4-benzoylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 17428503
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110628029
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 23905186
2-(4-hydroxyphenyl)sulfanyl-1-morpholin-4-ylethanone
CID 54911266
5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 54876383
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxyethanone
CID 60968764
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226313
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-piperidin-1-ylethanone
CID 60652389

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 56797029) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CSc1ccc2c(c1)OCCO2)N1CCc2ccc(O)cc2C1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is IBQYFKKGJDHOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c21-15-2-1-13-5-6-20(11-14(13)9-15)19(22)12-25-16-3-4-17-18(10-16)24-8-7-23-17/h1-4,9-10,21H,5-8,11-12H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 357.43 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 56797029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).