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

C20H15ClN2O2S — CID 136698631

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

2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol (PubChem CID 136698631) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 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-chlorophenol.

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-chlorophenol
• PubChem CID: 136698631
• Molecular Formula: C20H15ClN2O2S
• Molecular Weight: 382.87 g/mol
• Exact Mass: 382.05
• IUPAC Name: 2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
• SMILES: Oc1ccc(Cl)cc1C1=NN2[C@H](C1)c1ccccc1O[C@@H]2c1ccsc1
• InChI: InChI=1S/C20H15ClN2O2S/c21-13-5-6-18(24)15(9-13)16-10-17-14-3-1-2-4-19(14)25-20(23(17)22-16)12-7-8-26-11-12/h1-9,11,17,20,24H,10H2/t17-,20-/m1/s1
• InChIKey: OBGGTHZXSLXUPC-YLJYHZDGSA-N
• XLogP: 5.35
• 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	382.87
LogP ≤ 5	5.35
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-chlorophenol?

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-chlorophenol (CID 136698631) is 2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.

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-chlorophenol?

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-chlorophenol is Oc1ccc(Cl)cc1C1=NN2[C@H](C1)c1ccccc1O[C@@H]2c1ccsc1.

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-chlorophenol?

The InChIKey is OBGGTHZXSLXUPC-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c21-13-5-6-18(24)15(9-13)16-10-17-14-3-1-2-4-19(14)25-20(23(17)22-16)12-7-8-26-11-12/h1-9,11,17,20,24H,10H2/t17-,20-/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-chlorophenol?

2-[(5R,10bR)-5-thiophen-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol has a molecular weight of 382.87 g/mol, XLogP of 5.35, 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-chlorophenol is sourced from PubChem (CID 136698631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).