[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

C20H20N2O5S — CID 8630146

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESCSc1ccccc1NC(=O)COC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C20H20N2O5S/c1-28-17-9-5-2-6-14(17)21-18(23)13-27-20(25)12-22-15-7-3-4-8-16(15)26-11-10-19(22)24/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeyLCMHZQRGLKIKPQ-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.71
Rot. Bonds6

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (PubChem CID 8630146) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
PubChem CID8630146
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESCSc1ccccc1NC(=O)COC(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C20H20N2O5S/c1-28-17-9-5-2-6-14(17)21-18(23)13-27-20(25)12-22-15-7-3-4-8-16(15)26-11-10-19(22)24/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeyLCMHZQRGLKIKPQ-UHFFFAOYSA-N
XLogP2.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate with MolForge

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630114
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630296
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630130
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630140
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630079
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630058
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630310
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630368
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 23967060
N-(2-chlorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9032039
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630344
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630006

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (CID 8630146) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is CSc1ccccc1NC(=O)COC(=O)CN1C(=O)CCOc2ccccc21.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The InChIKey is LCMHZQRGLKIKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-28-17-9-5-2-6-14(17)21-18(23)13-27-20(25)12-22-15-7-3-4-8-16(15)26-11-10-19(22)24/h2-9H,10-13H2,1H3,(H,21,23).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate has a molecular weight of 400.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is sourced from PubChem (CID 8630146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).