2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

C21H18N2O2S — CID 136753471

About 2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol

2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (PubChem CID 136753471) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
• PubChem CID: 136753471
• Molecular Formula: C21H18N2O2S
• Molecular Weight: 362.45 g/mol
• Exact Mass: 362.11
• IUPAC Name: 2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
• SMILES: Cc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccsc2)c1
• InChI: InChI=1S/C21H18N2O2S/c1-13-6-7-19(24)16(10-13)17-11-18-15-4-2-3-5-20(15)25-21(23(18)22-17)14-8-9-26-12-14/h2-10,12,18,21,24H,11H2,1H3/t18-,21-/m1/s1
• InChIKey: DXZMXZCXHUQOKH-WIYYLYMNSA-N
• XLogP: 5.00
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.45
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol (CID 136753471) is 2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol.

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

The canonical SMILES for 2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is Cc1ccc(O)c(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccsc2)c1.

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

The InChIKey is DXZMXZCXHUQOKH-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-13-6-7-19(24)16(10-13)17-11-18-15-4-2-3-5-20(15)25-21(23(18)22-17)14-8-9-26-12-14/h2-10,12,18,21,24H,11H2,1H3/t18-,21-/m1/s1.

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

2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol has a molecular weight of 362.45 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol is sourced from PubChem (CID 136753471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).