(3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C17H12N2O4S — CID 51397387

About (3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51397387) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is (3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 51397387
• Molecular Formula: C17H12N2O4S
• Molecular Weight: 340.36 g/mol
• Exact Mass: 340.05
• IUPAC Name: (3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3C(C(=O)c4cccs4)=NO[C@@H]3C2=O)cc1
• InChI: InChI=1S/C17H12N2O4S/c1-9-4-6-10(7-5-9)19-16(21)12-13(18-23-15(12)17(19)22)14(20)11-3-2-8-24-11/h2-8,12,15H,1H3/t12-,15+/m1/s1
• InChIKey: OVUDFYYPCUMLTR-DOMZBBRYSA-N
• XLogP: 2.18
• TPSA: 76.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.36
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51397387) is (3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3C(C(=O)c4cccs4)=NO[C@@H]3C2=O)cc1.

What is the InChIKey of (3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is OVUDFYYPCUMLTR-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c1-9-4-6-10(7-5-9)19-16(21)12-13(18-23-15(12)17(19)22)14(20)11-3-2-8-24-11/h2-8,12,15H,1H3/t12-,15+/m1/s1.

What are the key properties of (3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 340.36 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-5-(4-methylphenyl)-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51397387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).