1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone

C22H23NO4S — CID 26323507

IUPAC1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
SMILESCCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)COC)C2
InChIInChI=1S/C22H23NO4S/c1-3-26-19-11-15(18-14-28-20-7-5-4-6-17(18)20)10-16-12-23(21(24)13-25-2)8-9-27-22(16)19/h4-7,10-11,14H,3,8-9,12-13H2,1-2H3
InChIKeyPZMMSLRAHPARSO-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.33
Rot. Bonds5

About 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone

1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone (PubChem CID 26323507) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
PubChem CID26323507
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
SMILESCCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)COC)C2
InChIInChI=1S/C22H23NO4S/c1-3-26-19-11-15(18-14-28-20-7-5-4-6-17(18)20)10-16-12-23(21(24)13-25-2)8-9-27-22(16)19/h4-7,10-11,14H,3,8-9,12-13H2,1-2H3
InChIKeyPZMMSLRAHPARSO-UHFFFAOYSA-N
XLogP4.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42325954
4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride
CID 154892317
1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
CID 45197363
1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 26363117
1-[7-(1-benzothiophen-3-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
CID 25291246
(2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
CID 154890925
[7-(1-benzothiophen-3-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclobutylmethanone
CID 26357443
7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 30956824
7-(1-benzothiophen-3-yl)-4-[(3-chlorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180260
[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 56705227
3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one
CID 56720555
3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol
CID 56716228

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone?
The IUPAC name of 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone (CID 26323507) is 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone?
The canonical SMILES for 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone is CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)COC)C2.
What is the InChIKey of 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone?
The InChIKey is PZMMSLRAHPARSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-3-26-19-11-15(18-14-28-20-7-5-4-6-17(18)20)10-16-12-23(21(24)13-25-2)8-9-27-22(16)19/h4-7,10-11,14H,3,8-9,12-13H2,1-2H3.
What are the key properties of 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone?
1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone has a molecular weight of 397.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone is sourced from PubChem (CID 26323507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).