(3S,3aR,6aS)-2-phenyl-3-thiophen-2-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H22N2O3S — CID 11906839

About (3S,3aR,6aS)-2-phenyl-3-thiophen-2-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aS)-2-phenyl-3-thiophen-2-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11906839) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is (3S,3aR,6aS)-2-phenyl-3-thiophen-2-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-2-phenyl-3-thiophen-2-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 11906839
• Molecular Formula: C24H22N2O3S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.14
• IUPAC Name: (3S,3aR,6aS)-2-phenyl-3-thiophen-2-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1cc(C)c(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3cccs3)C2=O)c(C)c1
• InChI: InChI=1S/C24H22N2O3S/c1-14-12-15(2)20(16(3)13-14)25-23(27)19-21(18-10-7-11-30-18)26(29-22(19)24(25)28)17-8-5-4-6-9-17/h4-13,19,21-22H,1-3H3/t19-,21-,22+/m1/s1
• InChIKey: GGXVKOKJHJWILE-FCEUIQTBSA-N
• XLogP: 4.72
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3aR,6aS)-2-phenyl-3-thiophen-2-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11906839) is (3S,3aR,6aS)-2-phenyl-3-thiophen-2-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aS)-2-phenyl-3-thiophen-2-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cc(C)c(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3cccs3)C2=O)c(C)c1.

What is the InChIKey of (3S,3aR,6aS)-2-phenyl-3-thiophen-2-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is GGXVKOKJHJWILE-FCEUIQTBSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-14-12-15(2)20(16(3)13-14)25-23(27)19-21(18-10-7-11-30-18)26(29-22(19)24(25)28)17-8-5-4-6-9-17/h4-13,19,21-22H,1-3H3/t19-,21-,22+/m1/s1.

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

(3S,3aR,6aS)-2-phenyl-3-thiophen-2-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 418.52 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-2-phenyl-3-thiophen-2-yl-5-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11906839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).