1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone

C21H22N4O2S2 — CID 22332134

IUPAC1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone
SMILESCCCCCSc1nnc2c(n1)OC(c1ccsc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H22N4O2S2/c1-3-4-7-11-29-21-22-19-18(23-24-21)16-8-5-6-9-17(16)25(14(2)26)20(27-19)15-10-12-28-13-15/h5-6,8-10,12-13,20H,3-4,7,11H2,1-2H3
InChIKeySEYYJMFISSFYCA-UHFFFAOYSA-N
MW426.57 g/mol
LogP5.33
Rot. Bonds6

About 1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone

1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone (PubChem CID 22332134) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone.

Molecular Properties

Compound Name1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone
PubChem CID22332134
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone
SMILESCCCCCSc1nnc2c(n1)OC(c1ccsc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C21H22N4O2S2/c1-3-4-7-11-29-21-22-19-18(23-24-21)16-8-5-6-9-17(16)25(14(2)26)20(27-19)15-10-12-28-13-15/h5-6,8-10,12-13,20H,3-4,7,11H2,1-2H3
InChIKeySEYYJMFISSFYCA-UHFFFAOYSA-N
XLogP5.33
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone?
The IUPAC name of 1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone (CID 22332134) is 1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone.
What is the SMILES notation for 1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone?
The canonical SMILES for 1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone is CCCCCSc1nnc2c(n1)OC(c1ccsc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone?
The InChIKey is SEYYJMFISSFYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-3-4-7-11-29-21-22-19-18(23-24-21)16-8-5-6-9-17(16)25(14(2)26)20(27-19)15-10-12-28-13-15/h5-6,8-10,12-13,20H,3-4,7,11H2,1-2H3.
What are the key properties of 1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone?
1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone has a molecular weight of 426.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pentylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl)ethanone is sourced from PubChem (CID 22332134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).