2-[(5S,10bR)-7-methoxy-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol

C20H21ClN2O3S — CID 136753495

About 2-[(5S,10bR)-7-methoxy-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol

2-[(5S,10bR)-7-methoxy-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol (PubChem CID 136753495) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[(5S,10bR)-7-methoxy-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.

Molecular Properties

• Compound Name: 2-[(5S,10bR)-7-methoxy-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
• PubChem CID: 136753495
• Molecular Formula: C20H21ClN2O3S
• Molecular Weight: 404.92 g/mol
• Exact Mass: 404.10
• IUPAC Name: 2-[(5S,10bR)-7-methoxy-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol
• SMILES: COc1cccc2c1O[C@@H](CCSC)N1N=C(c3cc(Cl)ccc3O)C[C@H]21
• InChI: InChI=1S/C20H21ClN2O3S/c1-25-18-5-3-4-13-16-11-15(14-10-12(21)6-7-17(14)24)22-23(16)19(8-9-27-2)26-20(13)18/h3-7,10,16,19,24H,8-9,11H2,1-2H3/t16-,19+/m1/s1
• InChIKey: URJKMDOWLHJHCP-APWZRJJASA-N
• XLogP: 4.68
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.92
LogP ≤ 5	4.68
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,10bR)-7-methoxy-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol?

The IUPAC name of 2-[(5S,10bR)-7-methoxy-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol (CID 136753495) is 2-[(5S,10bR)-7-methoxy-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol.

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

The canonical SMILES for 2-[(5S,10bR)-7-methoxy-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol is COc1cccc2c1O[C@@H](CCSC)N1N=C(c3cc(Cl)ccc3O)C[C@H]21.

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

The InChIKey is URJKMDOWLHJHCP-APWZRJJASA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-25-18-5-3-4-13-16-11-15(14-10-12(21)6-7-17(14)24)22-23(16)19(8-9-27-2)26-20(13)18/h3-7,10,16,19,24H,8-9,11H2,1-2H3/t16-,19+/m1/s1.

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

2-[(5S,10bR)-7-methoxy-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol has a molecular weight of 404.92 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,10bR)-7-methoxy-5-(2-methylsulfanylethyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-chlorophenol is sourced from PubChem (CID 136753495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).