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

C22H20N2O3S — CID 51474634

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

3-[(5S,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 51474634) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[(5S,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

• Compound Name: 3-[(5S,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
• PubChem CID: 51474634
• Molecular Formula: C22H20N2O3S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.12
• IUPAC Name: 3-[(5S,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
• SMILES: CCOc1cccc2c1O[C@@H](c1cccs1)N1N=C(c3cccc(O)c3)C[C@H]21
• InChI: InChI=1S/C22H20N2O3S/c1-2-26-19-9-4-8-16-18-13-17(14-6-3-7-15(25)12-14)23-24(18)22(27-21(16)19)20-10-5-11-28-20/h3-12,18,22,25H,2,13H2,1H3/t18-,22+/m1/s1
• InChIKey: WTAVLZUJYRMFQY-GCJKJVERSA-N
• XLogP: 5.09
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(5S,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (CID 51474634) is 3-[(5S,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

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

The canonical SMILES for 3-[(5S,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is CCOc1cccc2c1O[C@@H](c1cccs1)N1N=C(c3cccc(O)c3)C[C@H]21.

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

The InChIKey is WTAVLZUJYRMFQY-GCJKJVERSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-2-26-19-9-4-8-16-18-13-17(14-6-3-7-15(25)12-14)23-24(18)22(27-21(16)19)20-10-5-11-28-20/h3-12,18,22,25H,2,13H2,1H3/t18-,22+/m1/s1.

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

3-[(5S,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 392.48 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S,10bR)-7-ethoxy-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 51474634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).