1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C19H18N4O2S2 — CID 6416283

About 1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 6416283) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• PubChem CID: 6416283
• Molecular Formula: C19H18N4O2S2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.09
• IUPAC Name: 1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
• SMILES: CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(C)s1
• InChI: InChI=1S/C19H18N4O2S2/c1-4-15(24)23-13-8-6-5-7-12(13)16-17(20-19(26-3)22-21-16)25-18(23)14-10-9-11(2)27-14/h5-10,18H,4H2,1-3H3
• InChIKey: ZJABNEKLXLUSIJ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 68.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The IUPAC name of 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) is 1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

What is the SMILES notation for 1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The canonical SMILES for 1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1ccc(C)s1.

What is the InChIKey of 1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

The InChIKey is ZJABNEKLXLUSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-4-15(24)23-13-8-6-5-7-12(13)16-17(20-19(26-3)22-21-16)25-18(23)14-10-9-11(2)27-14/h5-10,18H,4H2,1-3H3.

What are the key properties of 1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?

1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 398.51 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methylsulfanyl-6-(5-methylthiophen-2-yl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 6416283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).