4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

C17H9N2O6S- — CID 7056198

About 4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 7056198) has the molecular formula C17H9N2O6S- and a molecular weight of 369.33 g/mol. Its IUPAC name is 4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

• Compound Name: 4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• PubChem CID: 7056198
• Molecular Formula: C17H9N2O6S-
• Molecular Weight: 369.33 g/mol
• Exact Mass: 369.02
• IUPAC Name: 4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• SMILES: O=C([O-])c1ccc(N2C(=O)[C@H]3C(C(=O)c4cccs4)=NO[C@@H]3C2=O)cc1
• InChI: InChI=1S/C17H10N2O6S/c20-13(10-2-1-7-26-10)12-11-14(25-18-12)16(22)19(15(11)21)9-5-3-8(4-6-9)17(23)24/h1-7,11,14H,(H,23,24)/p-1/t11-,14-/m0/s1
• InChIKey: GJHVRLAYNRBRSD-FZMZJTMJSA-M
• XLogP: 0.24
• TPSA: 116.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.33
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The IUPAC name of 4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 7056198) is 4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

What is the SMILES notation for 4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The canonical SMILES for 4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is O=C([O-])c1ccc(N2C(=O)[C@H]3C(C(=O)c4cccs4)=NO[C@@H]3C2=O)cc1.

What is the InChIKey of 4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The InChIKey is GJHVRLAYNRBRSD-FZMZJTMJSA-M. The full InChI is InChI=1S/C17H10N2O6S/c20-13(10-2-1-7-26-10)12-11-14(25-18-12)16(22)19(15(11)21)9-5-3-8(4-6-9)17(23)24/h1-7,11,14H,(H,23,24)/p-1/t11-,14-/m0/s1.

What are the key properties of 4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 369.33 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,6aS)-4,6-dioxo-3-(thiophene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 7056198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).