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

C20H18N4O2S — CID 6403566

IUPAC[(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone
SMILESCC[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C20H18N4O2S/c1-3-16-24(19(25)13-9-5-4-6-10-13)15-12-8-7-11-14(15)17-18(26-16)21-20(27-2)23-22-17/h4-12,16H,3H2,1-2H3/t16-/m0/s1
InChIKeyYZFUHTPFQMYVRS-INIZCTEOSA-N
MW378.46 g/mol
LogP4.04
Rot. Bonds3

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

[(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone (PubChem CID 6403566) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is [(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone.

Molecular Properties

Compound Name[(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone
PubChem CID6403566
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name[(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone
SMILESCC[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C20H18N4O2S/c1-3-16-24(19(25)13-9-5-4-6-10-13)15-12-8-7-11-14(15)17-18(26-16)21-20(27-2)23-22-17/h4-12,16H,3H2,1-2H3/t16-/m0/s1
InChIKeyYZFUHTPFQMYVRS-INIZCTEOSA-N
XLogP4.04
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6R)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 7014185
[(6S)-6-(2-ethoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone
CID 6571635
1-[(6S)-6-methyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6936801
1-[(6R)-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6408026
1-[(6S)-6-(4-ethylphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402192
1-[6-(5-methylfuran-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6418383
1-[(6R)-6-(3-bromophenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402061
1-[3-methylsulfanyl-6-(2-phenylethenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6802463
1-[(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6555224
1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6416283
methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
CID 6402105
1-[3-methylsulfanyl-6-(4-phenylmethoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 5494486

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone?
The IUPAC name of [(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone (CID 6403566) is [(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone.
What is the SMILES notation for [(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone?
The canonical SMILES for [(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone is CC[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of [(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone?
The InChIKey is YZFUHTPFQMYVRS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-3-16-24(19(25)13-9-5-4-6-10-13)15-12-8-7-11-14(15)17-18(26-16)21-20(27-2)23-22-17/h4-12,16H,3H2,1-2H3/t16-/m0/s1.
What are the key properties of [(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone?
[(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone has a molecular weight of 378.46 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-ethyl-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-phenylmethanone is sourced from PubChem (CID 6403566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).