1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C23H24N4O4S — CID 46322717

IUPAC1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)OC(c1cc(OC)ccc1OC)N(C(C)=O)c1ccc(C)cc1-2
InChIInChI=1S/C23H24N4O4S/c1-6-32-23-24-21-20(25-26-23)16-11-13(2)7-9-18(16)27(14(3)28)22(31-21)17-12-15(29-4)8-10-19(17)30-5/h7-12,22H,6H2,1-5H3
InChIKeyYKVRIBZOAOSRJC-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.42
Rot. Bonds5

About 1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 46322717) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID46322717
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)OC(c1cc(OC)ccc1OC)N(C(C)=O)c1ccc(C)cc1-2
InChIInChI=1S/C23H24N4O4S/c1-6-32-23-24-21-20(25-26-23)16-11-13(2)7-9-18(16)27(14(3)28)22(31-21)17-12-15(29-4)8-10-19(17)30-5/h7-12,22H,6H2,1-5H3
InChIKeyYKVRIBZOAOSRJC-UHFFFAOYSA-N
XLogP4.42
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 46322717) is 1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCSc1nnc2c(n1)OC(c1cc(OC)ccc1OC)N(C(C)=O)c1ccc(C)cc1-2.
What is the InChIKey of 1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is YKVRIBZOAOSRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-6-32-23-24-21-20(25-26-23)16-11-13(2)7-9-18(16)27(14(3)28)22(31-21)17-12-15(29-4)8-10-19(17)30-5/h7-12,22H,6H2,1-5H3.
What are the key properties of 1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 452.54 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,5-dimethoxyphenyl)-3-ethylsulfanyl-10-methyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 46322717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).