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

C22H20N4O4S — CID 6402105

IUPACmethyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H20N4O4S/c1-4-17(27)26-16-8-6-5-7-15(16)18-19(23-22(31-3)25-24-18)30-20(26)13-9-11-14(12-10-13)21(28)29-2/h5-12,20H,4H2,1-3H3/t20-/m0/s1
InChIKeyHJKOUXFWQKALBS-FQEVSTJZSA-N
MW436.49 g/mol
LogP3.88
Rot. Bonds4

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

methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate (PubChem CID 6402105) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
PubChem CID6402105
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Namemethyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H20N4O4S/c1-4-17(27)26-16-8-6-5-7-15(16)18-19(23-22(31-3)25-24-18)30-20(26)13-9-11-14(12-10-13)21(28)29-2/h5-12,20H,4H2,1-3H3/t20-/m0/s1
InChIKeyHJKOUXFWQKALBS-FQEVSTJZSA-N
XLogP3.88
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate with MolForge

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Related Compounds

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-[(6R)-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6408026
[4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6402072
1-[6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6415293
1-[(6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 6402176
methyl 4-[(6S)-7-acetyl-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
CID 6407784
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-[(6S)-3-ethylsulfanyl-6-(4-fluorophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868467
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-[(6S)-6-(4-methoxyphenyl)-3-(2-methylpropylsulfanyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 92868612
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
1-[(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6555224

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate?
The IUPAC name of methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate (CID 6402105) is methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate?
The canonical SMILES for methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate is CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate?
The InChIKey is HJKOUXFWQKALBS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-4-17(27)26-16-8-6-5-7-15(16)18-19(23-22(31-3)25-24-18)30-20(26)13-9-11-14(12-10-13)21(28)29-2/h5-12,20H,4H2,1-3H3/t20-/m0/s1.
What are the key properties of methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate?
methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate has a molecular weight of 436.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate is sourced from PubChem (CID 6402105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).