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

C26H28N2O2S — CID 25355367

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

(5S,10bS)-5-(4-hexoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 25355367) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is (5S,10bS)-5-(4-hexoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bS)-5-(4-hexoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 25355367
• Molecular Formula: C26H28N2O2S
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.19
• IUPAC Name: (5S,10bS)-5-(4-hexoxyphenyl)-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)cc1
• InChI: InChI=1S/C26H28N2O2S/c1-2-3-4-7-16-29-20-14-12-19(13-15-20)26-28-23(21-9-5-6-10-24(21)30-26)18-22(27-28)25-11-8-17-31-25/h5-6,8-15,17,23,26H,2-4,7,16,18H2,1H3/t23-,26-/m0/s1
• InChIKey: PCCIVZOMRFDMLE-OZXSUGGESA-N
• XLogP: 6.95
• TPSA: 34.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S,10bS)-5-(4-hexoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 25355367) is (5S,10bS)-5-(4-hexoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

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

The canonical SMILES for (5S,10bS)-5-(4-hexoxyphenyl)-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)cc1.

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

The InChIKey is PCCIVZOMRFDMLE-OZXSUGGESA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-2-3-4-7-16-29-20-14-12-19(13-15-20)26-28-23(21-9-5-6-10-24(21)30-26)18-22(27-28)25-11-8-17-31-25/h5-6,8-15,17,23,26H,2-4,7,16,18H2,1H3/t23-,26-/m0/s1.

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

(5S,10bS)-5-(4-hexoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 432.59 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bS)-5-(4-hexoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 25355367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).