(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C20H20N4O3S — CID 6403854

IUPAC(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1)Nc1ccccc1-2
InChIInChI=1S/C20H20N4O3S/c1-4-28-20-22-19-17(23-24-20)13-7-5-6-8-14(13)21-18(27-19)12-9-10-15(25-2)16(11-12)26-3/h5-11,18,21H,4H2,1-3H3/t18-/m0/s1
InChIKeyAZVYKXQAUHGWGA-SFHVURJKSA-N
MW396.47 g/mol
LogP4.17
Rot. Bonds5

About (6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6403854) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6403854
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1)Nc1ccccc1-2
InChIInChI=1S/C20H20N4O3S/c1-4-28-20-22-19-17(23-24-20)13-7-5-6-8-14(13)21-18(27-19)12-9-10-15(25-2)16(11-12)26-3/h5-11,18,21H,4H2,1-3H3/t18-/m0/s1
InChIKeyAZVYKXQAUHGWGA-SFHVURJKSA-N
XLogP4.17
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415533
6-(4-methoxy-3-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6411477
3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856133
(6S)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408197
(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403848
(6R)-6-(2,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7514666
(6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403857
4-[(6R)-3-heptylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol
CID 98159294
2-methoxy-5-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 7744781
4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol
CID 41221752
6-(3-chloro-4,5-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 19576347
6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2858589

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6403854) is (6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c(OC)c1)Nc1ccccc1-2.
What is the InChIKey of (6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is AZVYKXQAUHGWGA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-4-28-20-22-19-17(23-24-20)13-7-5-6-8-14(13)21-18(27-19)12-9-10-15(25-2)16(11-12)26-3/h5-11,18,21H,4H2,1-3H3/t18-/m0/s1.
What are the key properties of (6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 396.47 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6403854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).