[2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate

C22H19N5O6S — CID 45037765

IUPAC[2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate
SMILESCCSc1nnc2c(n1)OC(c1cc([N+](=O)[O-])ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H19N5O6S/c1-4-34-22-23-20-19(24-25-22)15-7-5-6-8-17(15)26(12(2)28)21(33-20)16-11-14(27(30)31)9-10-18(16)32-13(3)29/h5-11,21H,4H2,1-3H3
InChIKeyNOJCAOMULLVJPJ-UHFFFAOYSA-N
MW481.49 g/mol
LogP3.93
Rot. Bonds5

About [2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate

[2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate (PubChem CID 45037765) has the molecular formula C22H19N5O6S and a molecular weight of 481.49 g/mol. Its IUPAC name is [2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate
PubChem CID45037765
Molecular FormulaC22H19N5O6S
Molecular Weight481.49 g/mol
Exact Mass481.11
IUPAC Name[2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate
SMILESCCSc1nnc2c(n1)OC(c1cc([N+](=O)[O-])ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H19N5O6S/c1-4-34-22-23-20-19(24-25-22)15-7-5-6-8-17(15)26(12(2)28)21(33-20)16-11-14(27(30)31)9-10-18(16)32-13(3)29/h5-11,21H,4H2,1-3H3
InChIKeyNOJCAOMULLVJPJ-UHFFFAOYSA-N
XLogP3.93
TPSA137.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate?
The IUPAC name of [2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate (CID 45037765) is [2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate.
What is the SMILES notation for [2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate?
The canonical SMILES for [2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate is CCSc1nnc2c(n1)OC(c1cc([N+](=O)[O-])ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of [2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate?
The InChIKey is NOJCAOMULLVJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O6S/c1-4-34-22-23-20-19(24-25-22)15-7-5-6-8-17(15)26(12(2)28)21(33-20)16-11-14(27(30)31)9-10-18(16)32-13(3)29/h5-11,21H,4H2,1-3H3.
What are the key properties of [2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate?
[2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate has a molecular weight of 481.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-acetyl-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-nitrophenyl] acetate is sourced from PubChem (CID 45037765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).