2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid

C26H21BrN4O4S — CID 98159394

About 2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid

2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid (PubChem CID 98159394) has the molecular formula C26H21BrN4O4S and a molecular weight of 565.45 g/mol. Its IUPAC name is 2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
• PubChem CID: 98159394
• Molecular Formula: C26H21BrN4O4S
• Molecular Weight: 565.45 g/mol
• Exact Mass: 564.05
• IUPAC Name: 2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
• SMILES: Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2cc(Br)ccc2OCC(=O)O)Nc2ccccc2-3)cc1
• InChI: InChI=1S/C26H21BrN4O4S/c1-15-6-8-16(9-7-15)14-36-26-29-25-23(30-31-26)18-4-2-3-5-20(18)28-24(35-25)19-12-17(27)10-11-21(19)34-13-22(32)33/h2-12,24,28H,13-14H2,1H3,(H,32,33)/t24-/m0/s1
• InChIKey: BAGRDXAQNXHQDG-DEOSSOPVSA-N
• XLogP: 5.87
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid (CID 98159394) is 2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid is Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2cc(Br)ccc2OCC(=O)O)Nc2ccccc2-3)cc1.

What is the InChIKey of 2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid?

The InChIKey is BAGRDXAQNXHQDG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21BrN4O4S/c1-15-6-8-16(9-7-15)14-36-26-29-25-23(30-31-26)18-4-2-3-5-20(18)28-24(35-25)19-12-17(27)10-11-21(19)34-13-22(32)33/h2-12,24,28H,13-14H2,1H3,(H,32,33)/t24-/m0/s1.

What are the key properties of 2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid?

2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid has a molecular weight of 565.45 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(6S)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid is sourced from PubChem (CID 98159394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).