2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol

C20H13BrCl2N2O2S — CID 92836264

About 2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol

2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol (PubChem CID 92836264) has the molecular formula C20H13BrCl2N2O2S and a molecular weight of 496.21 g/mol. Its IUPAC name is 2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol.

Molecular Properties

• Compound Name: 2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol
• PubChem CID: 92836264
• Molecular Formula: C20H13BrCl2N2O2S
• Molecular Weight: 496.21 g/mol
• Exact Mass: 493.93
• IUPAC Name: 2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol
• SMILES: Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21
• InChI: InChI=1S/C20H13BrCl2N2O2S/c21-10-3-4-17-12(6-10)16-9-15(18-2-1-5-28-18)24-25(16)20(27-17)13-7-11(22)8-14(23)19(13)26/h1-8,16,20,26H,9H2/t16-,20-/m0/s1
• InChIKey: IEDFKTDQDQWIOB-JXFKEZNVSA-N
• XLogP: 6.77
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.21
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol?

The IUPAC name of 2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol (CID 92836264) is 2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol.

What is the SMILES notation for 2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol?

The canonical SMILES for 2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol is Oc1c(Cl)cc(Cl)cc1[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21.

What is the InChIKey of 2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol?

The InChIKey is IEDFKTDQDQWIOB-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H13BrCl2N2O2S/c21-10-3-4-17-12(6-10)16-9-15(18-2-1-5-28-18)24-25(16)20(27-17)13-7-11(22)8-14(23)19(13)26/h1-8,16,20,26H,9H2/t16-,20-/m0/s1.

What are the key properties of 2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol?

2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol has a molecular weight of 496.21 g/mol, XLogP of 6.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,10bS)-9-bromo-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,6-dichlorophenol is sourced from PubChem (CID 92836264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).