2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

C23H22N2O3S — CID 136792364

About 2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (PubChem CID 136792364) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
• PubChem CID: 136792364
• Molecular Formula: C23H22N2O3S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.14
• IUPAC Name: 2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
• SMILES: CCOc1cccc2c1O[C@@H](c1cccs1)N1N=C(c3cc(C)ccc3O)C[C@@H]21
• InChI: InChI=1S/C23H22N2O3S/c1-3-27-20-7-4-6-15-18-13-17(16-12-14(2)9-10-19(16)26)24-25(18)23(28-22(15)20)21-8-5-11-29-21/h4-12,18,23,26H,3,13H2,1-2H3/t18-,23-/m0/s1
• InChIKey: XRMHDDXDIBTZBZ-MBSDFSHPSA-N
• XLogP: 5.40
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?

The IUPAC name of 2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (CID 136792364) is 2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.

What is the SMILES notation for 2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?

The canonical SMILES for 2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is CCOc1cccc2c1O[C@@H](c1cccs1)N1N=C(c3cc(C)ccc3O)C[C@@H]21.

What is the InChIKey of 2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?

The InChIKey is XRMHDDXDIBTZBZ-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-3-27-20-7-4-6-15-18-13-17(16-12-14(2)9-10-19(16)26)24-25(18)23(28-22(15)20)21-8-5-11-29-21/h4-12,18,23,26H,3,13H2,1-2H3/t18-,23-/m0/s1.

What are the key properties of 2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol?

2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol has a molecular weight of 406.51 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,10bS)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is sourced from PubChem (CID 136792364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).