[2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate

C24H22N4O4S — CID 6406637

IUPAC[2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H22N4O4S/c1-5-12-33-24-25-22-21(26-27-24)17-8-6-7-9-19(17)28(15(3)29)23(32-22)18-13-14(2)10-11-20(18)31-16(4)30/h5-11,13,23H,1,12H2,2-4H3/t23-/m0/s1
InChIKeyRABTZPHNEZTNGC-QHCPKHFHSA-N
MW462.53 g/mol
LogP4.49
Rot. Bonds5

About [2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate

[2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate (PubChem CID 6406637) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is [2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate
PubChem CID6406637
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name[2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate
SMILESC=CCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H22N4O4S/c1-5-12-33-24-25-22-21(26-27-24)17-8-6-7-9-19(17)28(15(3)29)23(32-22)18-13-14(2)10-11-20(18)31-16(4)30/h5-11,13,23H,1,12H2,2-4H3/t23-/m0/s1
InChIKeyRABTZPHNEZTNGC-QHCPKHFHSA-N
XLogP4.49
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate?
The IUPAC name of [2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate (CID 6406637) is [2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate.
What is the SMILES notation for [2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate?
The canonical SMILES for [2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate is C=CCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1OC(C)=O)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of [2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate?
The InChIKey is RABTZPHNEZTNGC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-5-12-33-24-25-22-21(26-27-24)17-8-6-7-9-19(17)28(15(3)29)23(32-22)18-13-14(2)10-11-20(18)31-16(4)30/h5-11,13,23H,1,12H2,2-4H3/t23-/m0/s1.
What are the key properties of [2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate?
[2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate has a molecular weight of 462.53 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6S)-7-acetyl-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-4-methylphenyl] acetate is sourced from PubChem (CID 6406637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).