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

C23H22N4O4S — CID 6402072

IUPAC[4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1
InChIInChI=1S/C23H22N4O4S/c1-4-18(28)27-17-9-7-6-8-16(17)20-21(24-23(32-3)26-25-20)31-22(27)14-10-12-15(13-11-14)30-19(29)5-2/h6-13,22H,4-5H2,1-3H3/t22-/m0/s1
InChIKeyNWUVBDQMPNOIFP-QFIPXVFZSA-N
MW450.52 g/mol
LogP4.41
Rot. Bonds5

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

[4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate (PubChem CID 6402072) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is [4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
PubChem CID6402072
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name[4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1
InChIInChI=1S/C23H22N4O4S/c1-4-18(28)27-17-9-7-6-8-16(17)20-21(24-23(32-3)26-25-20)31-22(27)14-10-12-15(13-11-14)30-19(29)5-2/h6-13,22H,4-5H2,1-3H3/t22-/m0/s1
InChIKeyNWUVBDQMPNOIFP-QFIPXVFZSA-N
XLogP4.41
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
CID 6402105
[3-bromo-5-(3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-2-propanoyloxyphenyl] propanoate
CID 45037692
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
[2-methoxy-6-[(6R)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6402143
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-[(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
CID 6555224
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
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
[2-chloro-4-[(6S)-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6402312
1-[3-ethylsulfanyl-6-(4-propan-2-ylphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
CID 46322584

Frequently Asked Questions

What is the IUPAC name of [4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate?
The IUPAC name of [4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate (CID 6402072) is [4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate.
What is the SMILES notation for [4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate?
The canonical SMILES for [4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate is CCC(=O)Oc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1.
What is the InChIKey of [4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate?
The InChIKey is NWUVBDQMPNOIFP-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-4-18(28)27-17-9-7-6-8-16(17)20-21(24-23(32-3)26-25-20)31-22(27)14-10-12-15(13-11-14)30-19(29)5-2/h6-13,22H,4-5H2,1-3H3/t22-/m0/s1.
What are the key properties of [4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate?
[4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate has a molecular weight of 450.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6S)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate is sourced from PubChem (CID 6402072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).