(6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C21H16N4OS — CID 6401859

About (6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6401859) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is (6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

• Compound Name: (6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• PubChem CID: 6401859
• Molecular Formula: C21H16N4OS
• Molecular Weight: 372.45 g/mol
• Exact Mass: 372.10
• IUPAC Name: (6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
• SMILES: CSc1nnc2c(n1)O[C@@H](c1ccc3ccccc3c1)Nc1ccccc1-2
• InChI: InChI=1S/C21H16N4OS/c1-27-21-23-20-18(24-25-21)16-8-4-5-9-17(16)22-19(26-20)15-11-10-13-6-2-3-7-14(13)12-15/h2-12,19,22H,1H3/t19-/m0/s1
• InChIKey: ONYYHRMGGMZCIF-IBGZPJMESA-N
• XLogP: 4.92
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.45
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The IUPAC name of (6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6401859) is (6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

What is the SMILES notation for (6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The canonical SMILES for (6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)O[C@@H](c1ccc3ccccc3c1)Nc1ccccc1-2.

What is the InChIKey of (6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

The InChIKey is ONYYHRMGGMZCIF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H16N4OS/c1-27-21-23-20-18(24-25-21)16-8-4-5-9-17(16)22-19(26-20)15-11-10-13-6-2-3-7-14(13)12-15/h2-12,19,22H,1H3/t19-/m0/s1.

What are the key properties of (6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?

(6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 372.45 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-methylsulfanyl-6-naphthalen-2-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6401859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).