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

C21H18N2O3S — CID 26366546

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

5-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol (PubChem CID 26366546) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 5-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
• PubChem CID: 26366546
• Molecular Formula: C21H18N2O3S
• Molecular Weight: 378.45 g/mol
• Exact Mass: 378.10
• IUPAC Name: 5-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
• SMILES: COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)cc1O
• InChI: InChI=1S/C21H18N2O3S/c1-25-19-9-8-13(11-17(19)24)21-23-16(14-5-2-3-6-18(14)26-21)12-15(22-23)20-7-4-10-27-20/h2-11,16,21,24H,12H2,1H3/t16-,21+/m1/s1
• InChIKey: RLWIRDNDTRAHJH-IERDGZPVSA-N
• XLogP: 4.70
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.45
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol (CID 26366546) is 5-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol.

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

The canonical SMILES for 5-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol is COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)cc1O.

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

The InChIKey is RLWIRDNDTRAHJH-IERDGZPVSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-25-19-9-8-13(11-17(19)24)21-23-16(14-5-2-3-6-18(14)26-21)12-15(22-23)20-7-4-10-27-20/h2-11,16,21,24H,12H2,1H3/t16-,21+/m1/s1.

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

5-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol has a molecular weight of 378.45 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5S,10bR)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol is sourced from PubChem (CID 26366546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).