1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C21H17N5O6S — CID 6408548

IUPAC1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H17N5O6S/c1-3-33-21-22-19-18(23-24-21)12-6-4-5-7-14(12)25(11(2)27)20(32-19)13-8-16-17(31-10-30-16)9-15(13)26(28)29/h4-9,20H,3,10H2,1-2H3/t20-/m0/s1
InChIKeyOCNZOGNJDMQRDX-FQEVSTJZSA-N
MW467.46 g/mol
LogP3.73
Rot. Bonds4

About 1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6408548) has the molecular formula C21H17N5O6S and a molecular weight of 467.46 g/mol. Its IUPAC name is 1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6408548
Molecular FormulaC21H17N5O6S
Molecular Weight467.46 g/mol
Exact Mass467.09
IUPAC Name1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H17N5O6S/c1-3-33-21-22-19-18(23-24-21)12-6-4-5-7-14(12)25(11(2)27)20(32-19)13-8-16-17(31-10-30-16)9-15(13)26(28)29/h4-9,20H,3,10H2,1-2H3/t20-/m0/s1
InChIKeyOCNZOGNJDMQRDX-FQEVSTJZSA-N
XLogP3.73
TPSA129.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6408548) is 1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is OCNZOGNJDMQRDX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17N5O6S/c1-3-33-21-22-19-18(23-24-21)12-6-4-5-7-14(12)25(11(2)27)20(32-19)13-8-16-17(31-10-30-16)9-15(13)26(28)29/h4-9,20H,3,10H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 467.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-ethylsulfanyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6408548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).