(5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C27H30N2O3S — CID 42454733

About (5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42454733) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is (5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 42454733
• Molecular Formula: C27H30N2O3S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.20
• IUPAC Name: (5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)cc1OC
• InChI: InChI=1S/C27H30N2O3S/c1-3-4-5-8-15-31-24-14-13-19(17-25(24)30-2)27-29-22(20-10-6-7-11-23(20)32-27)18-21(28-29)26-12-9-16-33-26/h6-7,9-14,16-17,22,27H,3-5,8,15,18H2,1-2H3/t22-,27+/m1/s1
• InChIKey: LXMAMSBNZCFJLB-AMGIVPHBSA-N
• XLogP: 6.96
• TPSA: 43.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42454733) is (5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCCCCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)cc1OC.

What is the InChIKey of (5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is LXMAMSBNZCFJLB-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-3-4-5-8-15-31-24-14-13-19(17-25(24)30-2)27-29-22(20-10-6-7-11-23(20)32-27)18-21(28-29)26-12-9-16-33-26/h6-7,9-14,16-17,22,27H,3-5,8,15,18H2,1-2H3/t22-,27+/m1/s1.

What are the key properties of (5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 462.62 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bR)-5-(4-hexoxy-3-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42454733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).