4-methoxy-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol

C22H20N2O4S — CID 135686225

About 4-methoxy-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol

4-methoxy-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol (PubChem CID 135686225) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-methoxy-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol.

Molecular Properties

• Compound Name: 4-methoxy-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol
• PubChem CID: 135686225
• Molecular Formula: C22H20N2O4S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.11
• IUPAC Name: 4-methoxy-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol
• SMILES: COc1ccc(O)c(C2=NN3C(C2)c2cccc(OC)c2OC3c2ccsc2)c1
• InChI: InChI=1S/C22H20N2O4S/c1-26-14-6-7-19(25)16(10-14)17-11-18-15-4-3-5-20(27-2)21(15)28-22(24(18)23-17)13-8-9-29-12-13/h3-10,12,18,22,25H,11H2,1-2H3
• InChIKey: WPXJSWKDYIDNSK-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 63.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol (CID 135686225) is 4-methoxy-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol.

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

The canonical SMILES for 4-methoxy-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol is COc1ccc(O)c(C2=NN3C(C2)c2cccc(OC)c2OC3c2ccsc2)c1.

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

The InChIKey is WPXJSWKDYIDNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-26-14-6-7-19(25)16(10-14)17-11-18-15-4-3-5-20(27-2)21(15)28-22(24(18)23-17)13-8-9-29-12-13/h3-10,12,18,22,25H,11H2,1-2H3.

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

4-methoxy-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol has a molecular weight of 408.48 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-2-(7-methoxy-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)phenol is sourced from PubChem (CID 135686225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).