2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C22H17N3O5S — CID 2918112

About 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 2918112) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 2918112
• Molecular Formula: C22H17N3O5S
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.09
• IUPAC Name: 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccccc1N1OC2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C2C1c1cccs1
• InChI: InChI=1S/C22H17N3O5S/c1-13-6-2-3-9-16(13)24-19(17-10-5-11-31-17)18-20(30-24)22(27)23(21(18)26)14-7-4-8-15(12-14)25(28)29/h2-12,18-20H,1H3
• InChIKey: OCTBGNLBMWPCNX-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 92.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 2918112) is 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccccc1N1OC2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C2C1c1cccs1.

What is the InChIKey of 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is OCTBGNLBMWPCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-13-6-2-3-9-16(13)24-19(17-10-5-11-31-17)18-20(30-24)22(27)23(21(18)26)14-7-4-8-15(12-14)25(28)29/h2-12,18-20H,1H3.

What are the key properties of 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 435.46 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylphenyl)-5-(3-nitrophenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 2918112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).