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

C21H17IN4O4S — CID 22331300

IUPAC[2-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate
SMILESCSc1nnc2c(n1)OC(c1cc(I)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H17IN4O4S/c1-11(27)26-16-7-5-4-6-14(16)18-19(23-21(31-3)25-24-18)30-20(26)15-10-13(22)8-9-17(15)29-12(2)28/h4-10,20H,1-3H3
InChIKeyTYWIAWIMQFCZQQ-UHFFFAOYSA-N
MW548.36 g/mol
LogP4.23
Rot. Bonds3

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

[2-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate (PubChem CID 22331300) has the molecular formula C21H17IN4O4S and a molecular weight of 548.36 g/mol. Its IUPAC name is [2-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate.

Molecular Properties

Compound Name[2-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate
PubChem CID22331300
Molecular FormulaC21H17IN4O4S
Molecular Weight548.36 g/mol
Exact Mass548.00
IUPAC Name[2-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate
SMILESCSc1nnc2c(n1)OC(c1cc(I)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H17IN4O4S/c1-11(27)26-16-7-5-4-6-14(16)18-19(23-21(31-3)25-24-18)30-20(26)15-10-13(22)8-9-17(15)29-12(2)28/h4-10,20H,1-3H3
InChIKeyTYWIAWIMQFCZQQ-UHFFFAOYSA-N
XLogP4.23
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate?
The IUPAC name of [2-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate (CID 22331300) is [2-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate.
What is the SMILES notation for [2-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate?
The canonical SMILES for [2-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate is CSc1nnc2c(n1)OC(c1cc(I)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of [2-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate?
The InChIKey is TYWIAWIMQFCZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN4O4S/c1-11(27)26-16-7-5-4-6-14(16)18-19(23-21(31-3)25-24-18)30-20(26)15-10-13(22)8-9-17(15)29-12(2)28/h4-10,20H,1-3H3.
What are the key properties of [2-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate?
[2-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate has a molecular weight of 548.36 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-acetyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-4-iodophenyl] acetate is sourced from PubChem (CID 22331300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).