(5S,10bS)-7-ethoxy-5-(3-methylthiophen-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C21H20N2O2S2 — CID 8700129

About (5S,10bS)-7-ethoxy-5-(3-methylthiophen-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-7-ethoxy-5-(3-methylthiophen-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 8700129) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is (5S,10bS)-7-ethoxy-5-(3-methylthiophen-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bS)-7-ethoxy-5-(3-methylthiophen-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 8700129
• Molecular Formula: C21H20N2O2S2
• Molecular Weight: 396.54 g/mol
• Exact Mass: 396.10
• IUPAC Name: (5S,10bS)-7-ethoxy-5-(3-methylthiophen-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCOc1cccc2c1O[C@@H](c1sccc1C)N1N=C(c3cccs3)C[C@@H]21
• InChI: InChI=1S/C21H20N2O2S2/c1-3-24-17-7-4-6-14-16-12-15(18-8-5-10-26-18)22-23(16)21(25-19(14)17)20-13(2)9-11-27-20/h4-11,16,21H,3,12H2,1-2H3/t16-,21-/m0/s1
• InChIKey: DQKFULZDELWALB-KKSFZXQISA-N
• XLogP: 5.76
• TPSA: 34.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.54
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S,10bS)-7-ethoxy-5-(3-methylthiophen-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 8700129) is (5S,10bS)-7-ethoxy-5-(3-methylthiophen-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5S,10bS)-7-ethoxy-5-(3-methylthiophen-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1cccc2c1O[C@@H](c1sccc1C)N1N=C(c3cccs3)C[C@@H]21.

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

The InChIKey is DQKFULZDELWALB-KKSFZXQISA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-3-24-17-7-4-6-14-16-12-15(18-8-5-10-26-18)22-23(16)21(25-19(14)17)20-13(2)9-11-27-20/h4-11,16,21H,3,12H2,1-2H3/t16-,21-/m0/s1.

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

(5S,10bS)-7-ethoxy-5-(3-methylthiophen-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 396.54 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bS)-7-ethoxy-5-(3-methylthiophen-2-yl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 8700129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).