2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

C19H19NO3S — CID 8891480

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCCSc2ccccc21
InChIInChI=1S/C19H19NO3S/c21-19(13-14-6-7-16-17(12-14)23-10-9-22-16)20-8-3-11-24-18-5-2-1-4-15(18)20/h1-2,4-7,12H,3,8-11,13H2
InChIKeyLOTFWSNASXKMIV-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.53
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (PubChem CID 8891480) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
PubChem CID8891480
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCCSc2ccccc21
InChIInChI=1S/C19H19NO3S/c21-19(13-14-6-7-16-17(12-14)23-10-9-22-16)20-8-3-11-24-18-5-2-1-4-15(18)20/h1-2,4-7,12H,3,8-11,13H2
InChIKeyLOTFWSNASXKMIV-UHFFFAOYSA-N
XLogP3.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3-methoxyphenyl)ethanone
CID 17478657
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-methyl-4-oxobutanamide
CID 56559724
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone
CID 30933390
2-(1,3-benzodioxol-5-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]thiazin-4-yl)ethanone
CID 122143975
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 8891490
N'-[4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 56562441
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78806237
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-thiophen-3-ylethanone
CID 51155292
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110609295
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 30147887

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (CID 8891480) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is O=C(Cc1ccc2c(c1)OCCO2)N1CCCSc2ccccc21.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The InChIKey is LOTFWSNASXKMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c21-19(13-14-6-7-16-17(12-14)23-10-9-22-16)20-8-3-11-24-18-5-2-1-4-15(18)20/h1-2,4-7,12H,3,8-11,13H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone has a molecular weight of 341.43 g/mol, XLogP of 3.53, 2 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-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is sourced from PubChem (CID 8891480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).