(5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C21H17N3O3S — CID 7909431

About (5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 7909431) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is (5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 7909431
• Molecular Formula: C21H17N3O3S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.10
• IUPAC Name: (5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
• SMILES: C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21
• InChI: InChI=1S/C21H17N3O3S/c1-21(14-8-10-15(11-9-14)24(25)26)23-18(16-5-2-3-6-19(16)27-21)13-17(22-23)20-7-4-12-28-20/h2-12,18H,13H2,1H3/t18-,21-/m0/s1
• InChIKey: WQHXTSUNUATARI-RXVVDRJESA-N
• XLogP: 5.07
• TPSA: 67.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 7909431) is (5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21.

What is the InChIKey of (5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is WQHXTSUNUATARI-RXVVDRJESA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-21(14-8-10-15(11-9-14)24(25)26)23-18(16-5-2-3-6-19(16)27-21)13-17(22-23)20-7-4-12-28-20/h2-12,18H,13H2,1H3/t18-,21-/m0/s1.

What are the key properties of (5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 391.45 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bS)-5-methyl-5-(4-nitrophenyl)-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 7909431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).