1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C22H22N4O4S — CID 5308871

IUPAC1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCOc1ccc(C2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1OC
InChIInChI=1S/C22H22N4O4S/c1-5-29-17-11-10-14(12-18(17)28-3)21-26(13(2)27)16-9-7-6-8-15(16)19-20(30-21)23-22(31-4)25-24-19/h6-12,21H,5H2,1-4H3
InChIKeyCBVHOIKBOHZGSA-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.11
Rot. Bonds5

About 1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 5308871) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID5308871
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCOc1ccc(C2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1OC
InChIInChI=1S/C22H22N4O4S/c1-5-29-17-11-10-14(12-18(17)28-3)21-26(13(2)27)16-9-7-6-8-15(16)19-20(30-21)23-22(31-4)25-24-19/h6-12,21H,5H2,1-4H3
InChIKeyCBVHOIKBOHZGSA-UHFFFAOYSA-N
XLogP4.11
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 5308871) is 1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCOc1ccc(C2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1OC.
What is the InChIKey of 1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is CBVHOIKBOHZGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-5-29-17-11-10-14(12-18(17)28-3)21-26(13(2)27)16-9-7-6-8-15(16)19-20(30-21)23-22(31-4)25-24-19/h6-12,21H,5H2,1-4H3.
What are the key properties of 1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 438.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-ethoxy-3-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 5308871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).