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

C21H20N4O4S — CID 6401936

IUPAC1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCOc1ccc(OC)c([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c1
InChIInChI=1S/C21H20N4O4S/c1-12(26)25-16-8-6-5-7-14(16)18-19(22-21(30-4)24-23-18)29-20(25)15-11-13(27-2)9-10-17(15)28-3/h5-11,20H,1-4H3/t20-/m0/s1
InChIKeyYMTZXJCRWWZPDL-FQEVSTJZSA-N
MW424.48 g/mol
LogP3.72
Rot. Bonds4

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

1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6401936) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6401936
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCOc1ccc(OC)c([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c1
InChIInChI=1S/C21H20N4O4S/c1-12(26)25-16-8-6-5-7-14(16)18-19(22-21(30-4)24-23-18)29-20(25)15-11-13(27-2)9-10-17(15)28-3/h5-11,20H,1-4H3/t20-/m0/s1
InChIKeyYMTZXJCRWWZPDL-FQEVSTJZSA-N
XLogP3.72
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6401936) is 1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is COc1ccc(OC)c([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c1.
What is the InChIKey of 1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is YMTZXJCRWWZPDL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-12(26)25-16-8-6-5-7-14(16)18-19(22-21(30-4)24-23-18)29-20(25)15-11-13(27-2)9-10-17(15)28-3/h5-11,20H,1-4H3/t20-/m0/s1.
What are the key properties of 1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 424.48 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6401936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).