4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol

C20H20N4O4S — CID 2858102

IUPAC4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol
SMILESCCSc1nnc2c(n1)OC(c1cc(OC)c(O)c(OC)c1)Nc1ccccc1-2
InChIInChI=1S/C20H20N4O4S/c1-4-29-20-22-19-16(23-24-20)12-7-5-6-8-13(12)21-18(28-19)11-9-14(26-2)17(25)15(10-11)27-3/h5-10,18,21,25H,4H2,1-3H3
InChIKeyYLHZKFUMTVTUKM-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.88
Rot. Bonds5

About 4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol

4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol (PubChem CID 2858102) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol
PubChem CID2858102
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol
SMILESCCSc1nnc2c(n1)OC(c1cc(OC)c(O)c(OC)c1)Nc1ccccc1-2
InChIInChI=1S/C20H20N4O4S/c1-4-29-20-22-19-16(23-24-20)12-7-5-6-8-13(12)21-18(28-19)11-9-14(26-2)17(25)15(10-11)27-3/h5-10,18,21,25H,4H2,1-3H3
InChIKeyYLHZKFUMTVTUKM-UHFFFAOYSA-N
XLogP3.88
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol?
The IUPAC name of 4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol (CID 2858102) is 4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol.
What is the SMILES notation for 4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol?
The canonical SMILES for 4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol is CCSc1nnc2c(n1)OC(c1cc(OC)c(O)c(OC)c1)Nc1ccccc1-2.
What is the InChIKey of 4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol?
The InChIKey is YLHZKFUMTVTUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-4-29-20-22-19-16(23-24-20)12-7-5-6-8-13(12)21-18(28-19)11-9-14(26-2)17(25)15(10-11)27-3/h5-10,18,21,25H,4H2,1-3H3.
What are the key properties of 4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol?
4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol has a molecular weight of 412.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2,6-dimethoxyphenol is sourced from PubChem (CID 2858102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).