[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

C22H23NO5S — CID 51868528

IUPAC[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)OCC(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C22H23NO5S/c24-21(14-28-22(25)13-16-11-12-29(26,27)15-16)23-19-7-3-1-5-17(19)9-10-18-6-2-4-8-20(18)23/h1-8,16H,9-15H2/t16-/m1/s1
InChIKeyTUZDUOWCRBYQEZ-MRXNPFEDSA-N
MW413.50 g/mol
LogP2.82
Rot. Bonds4

About [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 51868528) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
PubChem CID51868528
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)OCC(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C22H23NO5S/c24-21(14-28-22(25)13-16-11-12-29(26,27)15-16)23-19-7-3-1-5-17(19)9-10-18-6-2-4-8-20(18)23/h1-8,16H,9-15H2/t16-/m1/s1
InChIKeyTUZDUOWCRBYQEZ-MRXNPFEDSA-N
XLogP2.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668215
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 7092052
[2-oxo-2-(4-phenylanilino)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735965
[2-oxo-2-(4-phenylanilino)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405543
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 24653006
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3S)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 95339865
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 95339864
methyl 1-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydroindole-2-carboxylate
CID 56801777
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736814
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735495

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (CID 51868528) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is O=C(C[C@H]1CCS(=O)(=O)C1)OCC(=O)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is TUZDUOWCRBYQEZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23NO5S/c24-21(14-28-22(25)13-16-11-12-29(26,27)15-16)23-19-7-3-1-5-17(19)9-10-18-6-2-4-8-20(18)23/h1-8,16H,9-15H2/t16-/m1/s1.
What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 413.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 51868528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).